Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2021-09-24 21:19:45 UTC

Update Date

2021-09-24 21:19:46 UTC

HMDB ID

HMDB0304899

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Trilaciclib

Description

12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]imino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0²,⁷]tridecane]-1'(13'),7',9'-trien-6'-one belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring. Based on a literature review very few articles have been published on 12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]imino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0²,⁷]tridecane]-1'(13'),7',9'-trien-6'-one.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309242123202D          

 33 38  0  0  0  0            999 V2000
    6.9947   -3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -3.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -2.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -1.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577   -1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    2.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    3.4189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    4.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    0.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  2  0  0  0  0
  8 33  1  0  0  0  0
M  END

HMDB0304899
     RDKit          3D
Trilaciclib
 63 68  0  0  0  0  0  0  0  0999 V2000
    6.3384    0.8011   -2.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -0.5199   -2.7410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.7483   -3.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -0.4108   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -0.8644   -0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -0.8984    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -1.3338    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.3708    2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.9684    2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -1.0172    3.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -0.6410    3.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -0.7428    4.6055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -0.4264    4.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    0.0333    3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463    0.4372    3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    0.7884    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.6143    1.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    0.1422    2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -0.1928    2.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    0.8776   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -0.4240   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -0.2161   -2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.3087   -2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    1.5762   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    1.2886   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    1.9641   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663    1.5936   -0.3322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    1.3060    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395    1.4564    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -0.5549    1.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.5137    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -1.2781   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -1.1755   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    1.5036   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043    0.8787   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    1.0701   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.1715   -4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659   -1.8181   -3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    0.6813   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -0.8998   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.6552    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -1.7110    3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -1.3581    4.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -0.5118    5.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048    0.4822    3.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.8064   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -1.1231   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -1.2152   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.3871   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.5000   -3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.4419   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.7740   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    2.4591   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.4538    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.1714    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    2.8970   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846    2.0755   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705    1.5372   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.1663   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.7207    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -2.3494   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -0.6237   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -2.1894   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  2  0
  5 32  1  0
 32 33  1  0
 33  2  1  0
 31  6  1  0
 19 11  1  0
 25 20  1  0
 18 14  1  0
 28 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 13 44  1  0
 15 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
M  END


  Mrv1652309242123202D          

 33 38  0  0  0  0            999 V2000
    6.9947   -3.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2604   -2.6675    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5675   -3.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8333   -2.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7919   -1.9151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4848   -1.4673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2191   -1.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0577   -1.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648   -1.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6305   -1.6106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5892   -0.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8549   -0.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8136    0.4135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0794    0.7897    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0380    1.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5192    2.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6954    2.9038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3980    2.1343    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4171    2.0070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1007    1.3647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1967    0.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0118    0.4680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5296    1.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2322    1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9349    2.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    3.4189    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    3.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4750    4.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    1.6853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5065    0.8613    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2821   -0.3388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0163   -0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 28  1  0  0  0  0
 28 29  2  0  0  0  0
 16 30  1  0  0  0  0
 30 31  2  0  0  0  0
 13 31  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  2  0  0  0  0
  8 33  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0304899

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC1)C1=CN=C(NC2=NC3=C(C=C4N3C3(CCCCC3)CNC4=O)C=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)

> <INCHI_KEY>
PDGKHKMBHVFCMG-UHFFFAOYSA-N

> <FORMULA>
C24H30N8O

> <MOLECULAR_WEIGHT>
446.559

> <EXACT_MASS>
446.254257618

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.52166041799177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0^{2,7}]tridecane]-1'(9'),7',10',12'-tetraen-6'-one

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.736127693333334

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.65329885043036

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.588110376224815

> <JCHEM_PKA_STRONGEST_BASIC>
7.647871295321561

> <JCHEM_POLAR_SURFACE_AREA>
91.21

> <JCHEM_REFRACTIVITY>
128.51299999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0^{2,7}]tridecane]-1'(9'),7',10',12'-tetraen-6'-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0304899
     RDKit          3D
Trilaciclib
 63 68  0  0  0  0  0  0  0  0999 V2000
    6.3384    0.8011   -2.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -0.5199   -2.7410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.7483   -3.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -0.4108   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -0.8644   -0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -0.8984    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -1.3338    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.3708    2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.9684    2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -1.0172    3.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -0.6410    3.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -0.7428    4.6055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -0.4264    4.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    0.0333    3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463    0.4372    3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    0.7884    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.6143    1.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    0.1422    2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -0.1928    2.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    0.8776   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -0.4240   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -0.2161   -2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.3087   -2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    1.5762   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    1.2886   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    1.9641   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663    1.5936   -0.3322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    1.3060    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395    1.4564    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -0.5549    1.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.5137    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -1.2781   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -1.1755   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    1.5036   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043    0.8787   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    1.0701   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.1715   -4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659   -1.8181   -3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    0.6813   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -0.8998   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.6552    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -1.7110    3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -1.3581    4.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -0.5118    5.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048    0.4822    3.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.8064   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -1.1231   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -1.2152   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.3871   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.5000   -3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.4419   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.7740   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    2.4591   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.4538    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.1714    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    2.8970   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846    2.0755   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705    1.5372   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.1663   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.7207    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -2.3494   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -0.6237   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -2.1894   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  2  0
  5 32  1  0
 32 33  1  0
 33  2  1  0
 31  6  1  0
 19 11  1  0
 25 20  1  0
 18 14  1  0
 28 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 13 44  1  0
 15 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
M  END

HEADER    PROTEIN                                 24-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-SEP-21         0                                  
HETATM    1  C   UNK     0      13.057  -5.681   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      11.686  -4.979   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      10.393  -5.815   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.022  -5.113   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       8.945  -3.575   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.238  -2.739   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      11.609  -3.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.574  -2.873   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.281  -3.709   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.910  -3.006   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       4.833  -1.468   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       3.463  -0.766   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.385   0.772   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.015   1.474   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.938   3.012   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.231   3.848   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.836   5.336   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.298   5.420   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       0.743   3.984   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      -0.779   3.746   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.188   2.548   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.367   1.111   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.889   0.874   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.855   2.072   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.300   3.509   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.745   4.945   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.190   6.382   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       0.332   6.619   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.887   8.056   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       4.602   3.146   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       4.679   1.608   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       6.127  -0.632   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.497  -1.335   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   33                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   32                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   31                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   19                                                  
CONECT   16   15   17   30                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   28                                                  
CONECT   19   18   15   20                                                  
CONECT   20   19   21   25   26                                             
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   20   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   18   29                                                  
CONECT   29   28                                                            
CONECT   30   16   31                                                       
CONECT   31   30   13                                                       
CONECT   32   11   33                                                       
CONECT   33   32    8                                                       
MASTER        0    0    0    0    0    0    0    0   33    0   76    0
END

COMPND    HMDB0304899
HETATM    1  C1  UNL     1       6.338   0.801  -2.953  1.00  0.00           C  
HETATM    2  N1  UNL     1       5.847  -0.520  -2.741  1.00  0.00           N  
HETATM    3  C2  UNL     1       4.493  -0.748  -3.118  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.521  -0.411  -2.008  1.00  0.00           C  
HETATM    5  N2  UNL     1       3.993  -0.864  -0.720  1.00  0.00           N  
HETATM    6  C4  UNL     1       3.051  -0.898   0.346  1.00  0.00           C  
HETATM    7  C5  UNL     1       3.403  -1.334   1.620  1.00  0.00           C  
HETATM    8  C6  UNL     1       2.499  -1.371   2.655  1.00  0.00           C  
HETATM    9  C7  UNL     1       1.176  -0.968   2.468  1.00  0.00           C  
HETATM   10  N3  UNL     1       0.272  -1.017   3.542  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.102  -0.641   3.475  1.00  0.00           C  
HETATM   12  N4  UNL     1      -1.866  -0.743   4.605  1.00  0.00           N  
HETATM   13  C9  UNL     1      -3.157  -0.426   4.662  1.00  0.00           C  
HETATM   14  C10 UNL     1      -3.767   0.033   3.514  1.00  0.00           C  
HETATM   15  C11 UNL     1      -5.046   0.437   3.213  1.00  0.00           C  
HETATM   16  C12 UNL     1      -5.028   0.788   1.859  1.00  0.00           C  
HETATM   17  N5  UNL     1      -3.806   0.614   1.336  1.00  0.00           N  
HETATM   18  C13 UNL     1      -3.014   0.142   2.369  1.00  0.00           C  
HETATM   19  N6  UNL     1      -1.712  -0.193   2.372  1.00  0.00           N  
HETATM   20  C14 UNL     1      -3.502   0.878  -0.044  1.00  0.00           C  
HETATM   21  C15 UNL     1      -3.662  -0.424  -0.814  1.00  0.00           C  
HETATM   22  C16 UNL     1      -3.357  -0.216  -2.271  1.00  0.00           C  
HETATM   23  C17 UNL     1      -1.966   0.309  -2.438  1.00  0.00           C  
HETATM   24  C18 UNL     1      -1.716   1.576  -1.631  1.00  0.00           C  
HETATM   25  C19 UNL     1      -2.046   1.289  -0.177  1.00  0.00           C  
HETATM   26  C20 UNL     1      -4.364   1.964  -0.585  1.00  0.00           C  
HETATM   27  N7  UNL     1      -5.766   1.594  -0.332  1.00  0.00           N  
HETATM   28  C21 UNL     1      -6.126   1.306   1.027  1.00  0.00           C  
HETATM   29  O1  UNL     1      -7.239   1.456   1.520  1.00  0.00           O  
HETATM   30  N8  UNL     1       0.863  -0.555   1.235  1.00  0.00           N  
HETATM   31  C22 UNL     1       1.734  -0.514   0.218  1.00  0.00           C  
HETATM   32  C23 UNL     1       5.330  -1.278  -0.443  1.00  0.00           C  
HETATM   33  C24 UNL     1       6.291  -1.176  -1.562  1.00  0.00           C  
HETATM   34  H1  UNL     1       5.487   1.504  -2.942  1.00  0.00           H  
HETATM   35  H2  UNL     1       6.904   0.879  -3.901  1.00  0.00           H  
HETATM   36  H3  UNL     1       6.978   1.070  -2.068  1.00  0.00           H  
HETATM   37  H4  UNL     1       4.263  -0.172  -4.017  1.00  0.00           H  
HETATM   38  H5  UNL     1       4.366  -1.818  -3.366  1.00  0.00           H  
HETATM   39  H6  UNL     1       3.330   0.681  -2.042  1.00  0.00           H  
HETATM   40  H7  UNL     1       2.556  -0.900  -2.308  1.00  0.00           H  
HETATM   41  H8  UNL     1       4.418  -1.655   1.811  1.00  0.00           H  
HETATM   42  H9  UNL     1       2.771  -1.711   3.655  1.00  0.00           H  
HETATM   43  H10 UNL     1       0.623  -1.358   4.485  1.00  0.00           H  
HETATM   44  H11 UNL     1      -3.754  -0.512   5.568  1.00  0.00           H  
HETATM   45  H12 UNL     1      -5.905   0.482   3.874  1.00  0.00           H  
HETATM   46  H13 UNL     1      -4.661  -0.806  -0.615  1.00  0.00           H  
HETATM   47  H14 UNL     1      -2.923  -1.123  -0.407  1.00  0.00           H  
HETATM   48  H15 UNL     1      -3.387  -1.215  -2.752  1.00  0.00           H  
HETATM   49  H16 UNL     1      -4.125   0.387  -2.795  1.00  0.00           H  
HETATM   50  H17 UNL     1      -1.697   0.500  -3.487  1.00  0.00           H  
HETATM   51  H18 UNL     1      -1.256  -0.442  -2.054  1.00  0.00           H  
HETATM   52  H19 UNL     1      -0.621   1.774  -1.670  1.00  0.00           H  
HETATM   53  H20 UNL     1      -2.220   2.459  -2.034  1.00  0.00           H  
HETATM   54  H21 UNL     1      -1.402   0.454   0.131  1.00  0.00           H  
HETATM   55  H22 UNL     1      -1.796   2.171   0.406  1.00  0.00           H  
HETATM   56  H23 UNL     1      -4.107   2.897  -0.021  1.00  0.00           H  
HETATM   57  H24 UNL     1      -4.185   2.075  -1.661  1.00  0.00           H  
HETATM   58  H25 UNL     1      -6.470   1.537  -1.061  1.00  0.00           H  
HETATM   59  H26 UNL     1       1.435  -0.166  -0.780  1.00  0.00           H  
HETATM   60  H27 UNL     1       5.661  -0.721   0.475  1.00  0.00           H  
HETATM   61  H28 UNL     1       5.270  -2.349  -0.092  1.00  0.00           H  
HETATM   62  H29 UNL     1       7.196  -0.624  -1.191  1.00  0.00           H  
HETATM   63  H30 UNL     1       6.681  -2.189  -1.850  1.00  0.00           H  
CONECT    1    2   34   35   36
CONECT    2    3   33
CONECT    3    4   37   38
CONECT    4    5   39   40
CONECT    5    6   32
CONECT    6    7    7   31
CONECT    7    8   41
CONECT    8    9    9   42
CONECT    9   10   30
CONECT   10   11   43
CONECT   11   12   12   19
CONECT   12   13
CONECT   13   14   14   44
CONECT   14   15   18
CONECT   15   16   16   45
CONECT   16   17   28
CONECT   17   18   20
CONECT   18   19   19
CONECT   20   21   25   26
CONECT   21   22   46   47
CONECT   22   23   48   49
CONECT   23   24   50   51
CONECT   24   25   52   53
CONECT   25   54   55
CONECT   26   27   56   57
CONECT   27   28   58
CONECT   28   29   29
CONECT   30   31   31
CONECT   31   59
CONECT   32   33   60   61
CONECT   33   62   63
END

HMDB0304899
     RDKit          3D
Trilaciclib
 63 68  0  0  0  0  0  0  0  0999 V2000
    6.3384    0.8011   -2.9527 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8473   -0.5199   -2.7410 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933   -0.7483   -3.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5210   -0.4108   -2.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9931   -0.8644   -0.7204 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510   -0.8984    0.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4033   -1.3338    1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4994   -1.3708    2.6555 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -0.9684    2.4678 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2724   -1.0172    3.5421 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1020   -0.6410    3.4753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8663   -0.7428    4.6055 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1571   -0.4264    4.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7668    0.0333    3.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0463    0.4372    3.2130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0281    0.7884    1.8588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8058    0.6143    1.3364 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0135    0.1422    2.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7122   -0.1928    2.3723 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    0.8776   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6622   -0.4240   -0.8143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568   -0.2161   -2.2707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9662    0.3087   -2.4378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7158    1.5762   -1.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0461    1.2886   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3637    1.9641   -0.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7663    1.5936   -0.3322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1258    1.3060    1.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2395    1.4564    1.5198 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -0.5549    1.2354 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7336   -0.5137    0.2184 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300   -1.2781   -0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2915   -1.1755   -1.5621 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4870    1.5036   -2.9416 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9043    0.8787   -3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9776    1.0701   -2.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2628   -0.1715   -4.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3659   -1.8181   -3.3660 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3298    0.6813   -2.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5561   -0.8998   -2.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -1.6552    1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7714   -1.7110    3.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6232   -1.3581    4.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539   -0.5118    5.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9048    0.4822    3.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6611   -0.8064   -0.6149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9229   -1.1231   -0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3870   -1.2152   -2.7523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1253    0.3871   -2.7947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6973    0.5000   -3.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2559   -0.4419   -2.0536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6211    1.7740   -1.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2203    2.4591   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4023    0.4538    0.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956    2.1714    0.4061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1066    2.8970   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1846    2.0755   -1.6606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4705    1.5372   -1.0605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.1663   -0.7800 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6610   -0.7207    0.4751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2698   -2.3494   -0.0924 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1956   -0.6237   -1.1911 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6814   -2.1894   -1.8505 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 17 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 20 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  2  0
  9 30  1  0
 30 31  2  0
  5 32  1  0
 32 33  1  0
 33  2  1  0
 31  6  1  0
 19 11  1  0
 25 20  1  0
 18 14  1  0
 28 16  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  4 39  1  0
  4 40  1  0
  7 41  1  0
  8 42  1  0
 10 43  1  0
 13 44  1  0
 15 45  1  0
 21 46  1  0
 21 47  1  0
 22 48  1  0
 22 49  1  0
 23 50  1  0
 23 51  1  0
 24 52  1  0
 24 53  1  0
 25 54  1  0
 25 55  1  0
 26 56  1  0
 26 57  1  0
 27 58  1  0
 31 59  1  0
 32 60  1  0
 32 61  1  0
 33 62  1  0
 33 63  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2'-((5-(4-Methyl-1-piperazinyl)-2-pyridinyl)amino)-7',8'-dihydro-6'H-spiro(cyclohexane-1,9'-pyrazino(1',2':1,5)pyrrolo(2,3-D)pyrimidin)-6'-one	MeSH
Cosela	MeSH

Chemical Formula

C₂₄H₃₀N₈O

Average Molecular Weight

446.559

Monoisotopic Molecular Weight

446.254257618

IUPAC Name

12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0^{2,7}]tridecane]-1'(9'),7',10',12'-tetraen-6'-one

Traditional Name

12'-{[5-(4-methylpiperazin-1-yl)pyridin-2-yl]amino}-2',5',11',13'-tetraazaspiro[cyclohexane-1,3'-tricyclo[7.4.0.0^{2,7}]tridecane]-1'(9'),7',10',12'-tetraen-6'-one

CAS Registry Number

Not Available

SMILES

CN1CCN(CC1)C1=CN=C(NC2=NC3=C(C=C4N3C3(CCCCC3)CNC4=O)C=N2)C=C1

InChI Identifier

InChI=1S/C24H30N8O/c1-30-9-11-31(12-10-30)18-5-6-20(25-15-18)28-23-26-14-17-13-19-22(33)27-16-24(7-3-2-4-8-24)32(19)21(17)29-23/h5-6,13-15H,2-4,7-12,16H2,1H3,(H,27,33)(H,25,26,28,29)

InChI Key

PDGKHKMBHVFCMG-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpiperazines. Pyridinylpiperazines are compounds containing a pyridinylpiperazine skeleton, which consists of a pyridine linked (not fused) to a piperazine by a bond by a single bond that is not part of a ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Pyridinylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Pyridinylpiperazine
Pyrrolo[2,3-d]pyrimidine
Pyrrolopyrimidine
2-heteroaryl carboxamide
Dialkylarylamine
Tertiary aliphatic/aromatic amine
N-alkylpiperazine
N-methylpiperazine
Aminopyrimidine
Aminopyridine
Imidolactam
Pyrimidine
Pyridine
Heteroaromatic compound
Pyrrole
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Secondary amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	2.85	ALOGPS
logP	2.74	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	7.65	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	91.21 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	128.51 m³·mol⁻¹	ChemAxon
Polarizability	50.52 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
AllCCS	[M+H]+	206.979	32859911
AllCCS	[M+H-H2O]+	205.067	32859911
AllCCS	[M+Na]+	209.223	32859911
AllCCS	[M+NH4]+	208.726	32859911
AllCCS	[M-H]-	196.836	32859911
AllCCS	[M+Na-2H]-	197.458	32859911
AllCCS	[M+HCOO]-	198.287	32859911
DeepCCS	[M+H]+	210.818	30932474
DeepCCS	[M-H]-	208.46	30932474
DeepCCS	[M-2H]-	241.69	30932474
DeepCCS	[M+Na]+	216.918	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Trilaciclib,1TMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)NCC6(CCCCC6)N5C4=N3)[Si](C)(C)C)N=C2)CC1	4222.6	Semi standard non polar	33892256
Trilaciclib,1TMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)NCC6(CCCCC6)N5C4=N3)[Si](C)(C)C)N=C2)CC1	4136.2	Standard non polar	33892256
Trilaciclib,1TMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)NCC6(CCCCC6)N5C4=N3)[Si](C)(C)C)N=C2)CC1	5629.2	Standard polar	33892256
Trilaciclib,1TMS,isomer #2	CN1CCN(C2=CC=C(NC3=NC=C4C=C5C(=O)N([Si](C)(C)C)CC6(CCCCC6)N5C4=N3)N=C2)CC1	4316.7	Semi standard non polar	33892256
Trilaciclib,1TMS,isomer #2	CN1CCN(C2=CC=C(NC3=NC=C4C=C5C(=O)N([Si](C)(C)C)CC6(CCCCC6)N5C4=N3)N=C2)CC1	4099.6	Standard non polar	33892256
Trilaciclib,1TMS,isomer #2	CN1CCN(C2=CC=C(NC3=NC=C4C=C5C(=O)N([Si](C)(C)C)CC6(CCCCC6)N5C4=N3)N=C2)CC1	5571.2	Standard polar	33892256
Trilaciclib,2TMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)N([Si](C)(C)C)CC6(CCCCC6)N5C4=N3)[Si](C)(C)C)N=C2)CC1	4113.5	Semi standard non polar	33892256
Trilaciclib,2TMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)N([Si](C)(C)C)CC6(CCCCC6)N5C4=N3)[Si](C)(C)C)N=C2)CC1	4100.0	Standard non polar	33892256
Trilaciclib,2TMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)N([Si](C)(C)C)CC6(CCCCC6)N5C4=N3)[Si](C)(C)C)N=C2)CC1	5240.3	Standard polar	33892256
Trilaciclib,1TBDMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)NCC6(CCCCC6)N5C4=N3)[Si](C)(C)C(C)(C)C)N=C2)CC1	4380.8	Semi standard non polar	33892256
Trilaciclib,1TBDMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)NCC6(CCCCC6)N5C4=N3)[Si](C)(C)C(C)(C)C)N=C2)CC1	4362.7	Standard non polar	33892256
Trilaciclib,1TBDMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)NCC6(CCCCC6)N5C4=N3)[Si](C)(C)C(C)(C)C)N=C2)CC1	5714.2	Standard polar	33892256
Trilaciclib,1TBDMS,isomer #2	CN1CCN(C2=CC=C(NC3=NC=C4C=C5C(=O)N([Si](C)(C)C(C)(C)C)CC6(CCCCC6)N5C4=N3)N=C2)CC1	4488.5	Semi standard non polar	33892256
Trilaciclib,1TBDMS,isomer #2	CN1CCN(C2=CC=C(NC3=NC=C4C=C5C(=O)N([Si](C)(C)C(C)(C)C)CC6(CCCCC6)N5C4=N3)N=C2)CC1	4336.2	Standard non polar	33892256
Trilaciclib,1TBDMS,isomer #2	CN1CCN(C2=CC=C(NC3=NC=C4C=C5C(=O)N([Si](C)(C)C(C)(C)C)CC6(CCCCC6)N5C4=N3)N=C2)CC1	5719.3	Standard polar	33892256
Trilaciclib,2TBDMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)N([Si](C)(C)C(C)(C)C)CC6(CCCCC6)N5C4=N3)[Si](C)(C)C(C)(C)C)N=C2)CC1	4459.1	Semi standard non polar	33892256
Trilaciclib,2TBDMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)N([Si](C)(C)C(C)(C)C)CC6(CCCCC6)N5C4=N3)[Si](C)(C)C(C)(C)C)N=C2)CC1	4528.0	Standard non polar	33892256
Trilaciclib,2TBDMS,isomer #1	CN1CCN(C2=CC=C(N(C3=NC=C4C=C5C(=O)N([Si](C)(C)C(C)(C)C)CC6(CCCCC6)N5C4=N3)[Si](C)(C)C(C)(C)C)N=C2)CC1	5362.7	Standard polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilaciclib 10V, Positive-QTOF	splash10-0002-0000900000-e85b813bf490945e8dd7	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilaciclib 20V, Positive-QTOF	splash10-0002-0002900000-f692b698ed993af49d59	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilaciclib 40V, Positive-QTOF	splash10-03di-1109400000-f7e2b1854c19eaf570fb	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilaciclib 10V, Negative-QTOF	splash10-0002-0000900000-c1d4adc4e022a6bf5847	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilaciclib 20V, Negative-QTOF	splash10-0002-0000900000-d001dd2edee98f8f3938	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Trilaciclib 40V, Negative-QTOF	splash10-02mi-1069300000-dfaf6db6a4265e3a005b	2021-10-11	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58825997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for Trilaciclib (HMDB0304899)

MOL for HMDB0304899 (Trilaciclib)

3D MOL for HMDB0304899 (Trilaciclib)

3D SDF for HMDB0304899 (Trilaciclib)

3D-SDF for HMDB0304899 (Trilaciclib)

PDB for HMDB0304899 (Trilaciclib)

3D PDB for HMDB0304899 (Trilaciclib)

SMILES for HMDB0304899 (Trilaciclib)

INCHI for HMDB0304899 (Trilaciclib)

Structure for HMDB0304899 (Trilaciclib)

3D Structure for HMDB0304899 (Trilaciclib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

MS/MS Spectra