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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 13:21:04 UTC

Update Date

2021-09-26 23:07:58 UTC

HMDB ID

HMDB0254164

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lorlatinib

Description

Lorlatinib belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides. Based on a literature review a significant number of articles have been published on Lorlatinib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lorlatinib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lorlatinib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

  Mrv1652309112115212D          

 30 33  0  0  0  0            999 V2000
    6.8889    2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169    2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4905    2.7844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    1.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    4.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    4.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    3.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.2240    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
  2 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  3  0  0  0  0
 16 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END

HMDB0254164
     RDKit          3D
Lorlatinib
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.8015   -1.4092   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -1.6952   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -2.4744    0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -2.1242   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -0.9917    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.7728    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -1.6828   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -2.7720   -1.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.9833   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -4.2058   -1.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    0.4481    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    1.7368    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    2.5905    0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746    1.9395    0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746    2.5997    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    0.6282    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -0.3568    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -1.1654    0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    2.0730    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.5286   -0.6336 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    1.1387   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.4243   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    2.0909   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    0.8022    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.7485    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    1.4456    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    0.1313    2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -0.2355    3.7487 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -0.7961    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -0.5221    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -0.5706   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -1.3895   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -2.3244   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -2.4388    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.3997    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -1.5591   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -5.0026   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -4.3070   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    3.4114   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    3.0542    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984    1.8855    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    3.2181    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    1.9089    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    1.7690   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    0.0723   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    1.3352   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    2.8288    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    2.1963    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -1.8267    2.0546 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  3  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30  2  1  0
  9  4  2  0
 16 11  2  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  5 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
M  END

  Mrv1652309112115212D          

 30 33  0  0  0  0            999 V2000
    6.8889    2.6587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1169    2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147    1.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8950    0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7071    0.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2390    1.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9587    2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1465    2.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4905    2.7844    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3632    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6435   -0.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511    0.4067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2708    1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587    1.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8073    0.8215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1245    1.2845    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3538    2.0770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1784    2.1038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7102    2.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5223    2.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0541    3.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7738    3.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9617    4.1411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4299    3.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3056    4.6266    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8662    3.0748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8474    2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3411    3.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486    1.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0193   -0.2240    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 19 24  1  0  0  0  0
 22 25  1  0  0  0  0
 21 26  1  0  0  0  0
  2 26  1  0  0  0  0
 17 27  1  0  0  0  0
 27 28  3  0  0  0  0
 16 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254164

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1OC2=C(N)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=C1C=C(F)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)

> <INCHI_KEY>
IIXWYSCJSQVBQM-UHFFFAOYSA-N

> <FORMULA>
C21H19FN6O2

> <MOLECULAR_WEIGHT>
406.421

> <EXACT_MASS>
406.155352039

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.98245387150398

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetraazatetracyclo[16.3.1.0^{2,6}.0^{10,15}]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.6290581266666666

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.700897327534168

> <JCHEM_PKA_STRONGEST_BASIC>
5.706700227382394

> <JCHEM_POLAR_SURFACE_AREA>
110.06

> <JCHEM_REFRACTIVITY>
121.16889999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetraazatetracyclo[16.3.1.0^{2,6}.0^{10,15}]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254164
     RDKit          3D
Lorlatinib
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.8015   -1.4092   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -1.6952   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -2.4744    0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -2.1242   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -0.9917    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.7728    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -1.6828   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -2.7720   -1.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.9833   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -4.2058   -1.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    0.4481    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    1.7368    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    2.5905    0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746    1.9395    0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746    2.5997    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    0.6282    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -0.3568    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -1.1654    0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    2.0730    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.5286   -0.6336 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    1.1387   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.4243   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    2.0909   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    0.8022    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.7485    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    1.4456    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    0.1313    2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -0.2355    3.7487 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -0.7961    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -0.5221    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -0.5706   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -1.3895   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -2.3244   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -2.4388    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.3997    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -1.5591   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -5.0026   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -4.3070   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    3.4114   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    3.0542    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984    1.8855    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    3.2181    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    1.9089    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    1.7690   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    0.0723   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    1.3352   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    2.8288    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    2.1963    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -1.8267    2.0546 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  3  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30  2  1  0
  9  4  2  0
 16 11  2  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  5 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0      12.859   4.963   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.418   4.942   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.481   3.114   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      11.004   1.666   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.520   1.394   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      13.513   2.572   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.989   4.020   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.474   4.291   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0      13.982   5.197   0.000  0.00  0.00           F+0
HETATM   10  C   UNK     0      10.011   0.488   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.535  -0.960   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       8.495   0.759   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       7.972   2.208   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.456   2.479   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.240   1.534   0.000  0.00  0.00           N+0
HETATM   16  N   UNK     0       3.966   2.398   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.394   3.877   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.933   3.927   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.926   5.104   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.442   4.833   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.434   6.011   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.911   7.459   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0       7.395   7.730   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.402   6.553   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0       9.904   8.636   0.000  0.00  0.00           N+0
HETATM   26  O   UNK     0      10.950   5.740   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       3.449   5.093   0.000  0.00  0.00           C+0
HETATM   28  N   UNK     0       2.503   6.309   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       2.517   1.875   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.503  -0.418   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   26                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5   10                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7                                                            
CONECT   10    4   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   30                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   29                                                  
CONECT   17   16   18   27                                                  
CONECT   18   17   14   19                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   26                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23   19                                                       
CONECT   25   22                                                            
CONECT   26   21    2                                                       
CONECT   27   17   28                                                       
CONECT   28   27                                                            
CONECT   29   16                                                            
CONECT   30   12                                                            
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

COMPND    HMDB0254164
HETATM    1  C1  UNL     1      -2.801  -1.409  -1.548  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.679  -1.695  -0.067  1.00  0.00           C  
HETATM    3  O1  UNL     1      -1.536  -2.474   0.264  1.00  0.00           O  
HETATM    4  C3  UNL     1      -0.206  -2.124  -0.018  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.425  -0.992   0.489  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.703  -0.773   0.066  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.321  -1.683  -0.815  1.00  0.00           C  
HETATM    8  N1  UNL     1       1.729  -2.772  -1.286  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.465  -2.983  -0.884  1.00  0.00           C  
HETATM   10  N2  UNL     1      -0.111  -4.206  -1.418  1.00  0.00           N  
HETATM   11  C8  UNL     1       2.546   0.448   0.195  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.024   1.737   0.256  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.064   2.590   0.309  1.00  0.00           N  
HETATM   14  N4  UNL     1       4.175   1.939   0.288  1.00  0.00           N  
HETATM   15  C10 UNL     1       5.475   2.600   0.337  1.00  0.00           C  
HETATM   16  C11 UNL     1       3.913   0.628   0.219  1.00  0.00           C  
HETATM   17  C12 UNL     1       4.958  -0.357   0.187  1.00  0.00           C  
HETATM   18  N5  UNL     1       5.785  -1.165   0.160  1.00  0.00           N  
HETATM   19  C13 UNL     1       0.610   2.073   0.323  1.00  0.00           C  
HETATM   20  N6  UNL     1      -0.316   1.529  -0.634  1.00  0.00           N  
HETATM   21  C14 UNL     1       0.207   1.139  -1.952  1.00  0.00           C  
HETATM   22  C15 UNL     1      -1.722   1.424  -0.397  1.00  0.00           C  
HETATM   23  O2  UNL     1      -2.417   2.091  -1.313  1.00  0.00           O  
HETATM   24  C16 UNL     1      -2.588   0.802   0.563  1.00  0.00           C  
HETATM   25  C17 UNL     1      -3.146   1.748   1.485  1.00  0.00           C  
HETATM   26  C18 UNL     1      -3.969   1.446   2.519  1.00  0.00           C  
HETATM   27  C19 UNL     1      -4.307   0.131   2.712  1.00  0.00           C  
HETATM   28  F1  UNL     1      -5.134  -0.235   3.749  1.00  0.00           F  
HETATM   29  C20 UNL     1      -3.797  -0.796   1.848  1.00  0.00           C  
HETATM   30  C21 UNL     1      -2.944  -0.522   0.764  1.00  0.00           C  
HETATM   31  H1  UNL     1      -2.210  -0.571  -1.905  1.00  0.00           H  
HETATM   32  H2  UNL     1      -3.861  -1.390  -1.865  1.00  0.00           H  
HETATM   33  H3  UNL     1      -2.374  -2.324  -2.059  1.00  0.00           H  
HETATM   34  H4  UNL     1      -3.514  -2.439   0.096  1.00  0.00           H  
HETATM   35  H5  UNL     1      -0.111  -0.400   1.312  1.00  0.00           H  
HETATM   36  H6  UNL     1       3.352  -1.559  -1.175  1.00  0.00           H  
HETATM   37  H7  UNL     1      -0.386  -5.003  -0.811  1.00  0.00           H  
HETATM   38  H8  UNL     1      -0.261  -4.307  -2.440  1.00  0.00           H  
HETATM   39  H9  UNL     1       5.437   3.411  -0.408  1.00  0.00           H  
HETATM   40  H10 UNL     1       5.632   3.054   1.354  1.00  0.00           H  
HETATM   41  H11 UNL     1       6.298   1.885   0.156  1.00  0.00           H  
HETATM   42  H12 UNL     1       0.477   3.218   0.247  1.00  0.00           H  
HETATM   43  H13 UNL     1       0.167   1.909   1.338  1.00  0.00           H  
HETATM   44  H14 UNL     1      -0.308   1.769  -2.738  1.00  0.00           H  
HETATM   45  H15 UNL     1       0.067   0.072  -2.153  1.00  0.00           H  
HETATM   46  H16 UNL     1       1.289   1.335  -1.947  1.00  0.00           H  
HETATM   47  H17 UNL     1      -2.954   2.829   1.344  1.00  0.00           H  
HETATM   48  H18 UNL     1      -4.372   2.196   3.200  1.00  0.00           H  
HETATM   49  H19 UNL     1      -4.098  -1.827   2.055  1.00  0.00           H  
CONECT    1    2   31   32   33
CONECT    2    3   30   34
CONECT    3    4
CONECT    4    5    9    9
CONECT    5    6    6   35
CONECT    6    7   11
CONECT    7    8    8   36
CONECT    8    9
CONECT    9   10
CONECT   10   37   38
CONECT   11   12   16   16
CONECT   12   13   13   19
CONECT   13   14
CONECT   14   15   16
CONECT   15   39   40   41
CONECT   16   17
CONECT   17   18   18   18
CONECT   19   20   42   43
CONECT   20   21   22
CONECT   21   44   45   46
CONECT   22   23   23   24
CONECT   24   25   25   30
CONECT   25   26   47
CONECT   26   27   27   48
CONECT   27   28   29
CONECT   29   30   30   49
END

HMDB0254164
     RDKit          3D
Lorlatinib
 49 52  0  0  0  0  0  0  0  0999 V2000
   -2.8015   -1.4092   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6786   -1.6952   -0.0667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5363   -2.4744    0.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -2.1242   -0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4254   -0.9917    0.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7028   -0.7728    0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3214   -1.6828   -0.8148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292   -2.7720   -1.2864 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4648   -2.9833   -0.8836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -4.2058   -1.4176 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456    0.4481    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0245    1.7368    0.2559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0642    2.5905    0.3091 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1746    1.9395    0.2883 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4746    2.5997    0.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9126    0.6282    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9579   -0.3568    0.1874 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7849   -1.1654    0.1603 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6101    2.0730    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3158    1.5286   -0.6336 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2069    1.1387   -1.9518 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218    1.4243   -0.3967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4170    2.0909   -1.3135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5879    0.8022    0.5627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1464    1.7485    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9691    1.4456    2.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3066    0.1313    2.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1341   -0.2355    3.7487 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7972   -0.7961    1.8484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437   -0.5221    0.7635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2099   -0.5706   -1.9053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8613   -1.3895   -1.8651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -2.3244   -2.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5140   -2.4388    0.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1115   -0.3997    1.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520   -1.5591   -1.1752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3862   -5.0026   -0.8107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2605   -4.3070   -2.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4372    3.4114   -0.4084 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6321    3.0542    1.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2984    1.8855    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4773    3.2181    0.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1668    1.9089    1.3381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3076    1.7690   -2.7384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0674    0.0723   -2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2889    1.3352   -1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    2.8288    1.3438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    2.1963    3.2001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0978   -1.8267    2.0546 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  6 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 17 18  3  0
 12 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 27 29  1  0
 29 30  2  0
 30  2  1  0
  9  4  2  0
 16 11  2  0
 30 24  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  5 35  1  0
  7 36  1  0
 10 37  1  0
 10 38  1  0
 15 39  1  0
 15 40  1  0
 15 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 21 46  1  0
 25 47  1  0
 26 48  1  0
 29 49  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₁₉FN₆O₂

Average Molecular Weight

406.421

Monoisotopic Molecular Weight

406.155352039

IUPAC Name

19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetraazatetracyclo[16.3.1.0^{2,6}.0^{10,15}]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

Traditional Name

19-amino-13-fluoro-4,8,16-trimethyl-9-oxo-17-oxa-4,5,8,20-tetraazatetracyclo[16.3.1.0^{2,6}.0^{10,15}]docosa-1(22),2,5,10(15),11,13,18,20-octaene-3-carbonitrile

CAS Registry Number

Not Available

SMILES

CC1OC2=C(N)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=C1C=C(F)C=C2

InChI Identifier

InChI=1S/C21H19FN6O2/c1-11-15-7-13(22)4-5-14(15)21(29)27(2)10-16-19(17(8-23)28(3)26-16)12-6-18(30-11)20(24)25-9-12/h4-7,9,11H,10H2,1-3H3,(H2,24,25)

InChI Key

IIXWYSCJSQVBQM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Macrolactams

Sub Class

Not Available

Direct Parent

Macrolactams

Alternative Parents

Substituents

Macrolactam
3-pyrazolylpyridine
Alkyl aryl ether
Aminopyridine
Aryl fluoride
Aryl halide
Imidolactam
Benzenoid
Pyridine
Azole
Heteroaromatic compound
Pyrazole
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Carboxylic acid derivative
Ether
Oxacycle
Carbonitrile
Nitrile
Organic nitrogen compound
Organic oxygen compound
Primary amine
Amine
Hydrocarbon derivative
Cyanide
Organic oxide
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (HMDB: HMDB0254164)

Process

Not Available

Role

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	2.01	ALOGPS
logP	1.63	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	19.7	ChemAxon
pKa (Strongest Basic)	5.71	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	110.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	121.17 m³·mol⁻¹	ChemAxon
Polarizability	39.98 Å³	ChemAxon
Number of Rings	4	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
DeepCCS	[M+H]+	196.356	30932474
DeepCCS	[M-H]-	193.961	30932474
DeepCCS	[M-2H]-	227.471	30932474
DeepCCS	[M+Na]+	202.518	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lorlatinib	CC1OC2=C(N)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=C1C=C(F)C=C2	4709.5	Standard polar	33892256
Lorlatinib	CC1OC2=C(N)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=C1C=C(F)C=C2	3519.4	Standard non polar	33892256
Lorlatinib	CC1OC2=C(N)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=C1C=C(F)C=C2	3530.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Lorlatinib,1TMS,isomer #1	CC1OC2=C(N[Si](C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	3895.3	Semi standard non polar	33892256
Lorlatinib,1TMS,isomer #1	CC1OC2=C(N[Si](C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	3316.2	Standard non polar	33892256
Lorlatinib,1TMS,isomer #1	CC1OC2=C(N[Si](C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	5200.0	Standard polar	33892256
Lorlatinib,2TMS,isomer #1	CC1OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	3684.4	Semi standard non polar	33892256
Lorlatinib,2TMS,isomer #1	CC1OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	3422.4	Standard non polar	33892256
Lorlatinib,2TMS,isomer #1	CC1OC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	4749.1	Standard polar	33892256
Lorlatinib,1TBDMS,isomer #1	CC1OC2=C(N[Si](C)(C)C(C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	4061.9	Semi standard non polar	33892256
Lorlatinib,1TBDMS,isomer #1	CC1OC2=C(N[Si](C)(C)C(C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	3519.2	Standard non polar	33892256
Lorlatinib,1TBDMS,isomer #1	CC1OC2=C(N[Si](C)(C)C(C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	5165.7	Standard polar	33892256
Lorlatinib,2TBDMS,isomer #1	CC1OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	3989.1	Semi standard non polar	33892256
Lorlatinib,2TBDMS,isomer #1	CC1OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	3798.7	Standard non polar	33892256
Lorlatinib,2TBDMS,isomer #1	CC1OC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CC(=C2)C2=C(C#N)N(C)N=C2CN(C)C(=O)C2=CC=C(F)C=C21	4744.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lorlatinib GC-MS (Non-derivatized) - 70eV, Positive	splash10-004l-0009000000-54ea0d82ffda86b1e0a0	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lorlatinib GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorlatinib 10V, Positive-QTOF	splash10-0a4i-0000900000-0211e899d0863a99e4e3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorlatinib 20V, Positive-QTOF	splash10-0a4i-0001900000-4ac2fb0f1b6fbf817d8e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorlatinib 40V, Positive-QTOF	splash10-0ik9-0009000000-bb8fd32eae45ad729444	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorlatinib 10V, Negative-QTOF	splash10-0a4i-0000900000-a5ee7cb46e518a2eb110	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorlatinib 20V, Negative-QTOF	splash10-0a4i-0004900000-315099115dcac99b8a94	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lorlatinib 40V, Negative-QTOF	splash10-03g0-0009000000-c55968d8eca08761f889	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

35143249

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lorlatinib

METLIN ID

Not Available

PubChem Compound

78162481

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Lorlatinib (HMDB0254164)

MOL for HMDB0254164 (Lorlatinib)

3D MOL for HMDB0254164 (Lorlatinib)

3D SDF for HMDB0254164 (Lorlatinib)

3D-SDF for HMDB0254164 (Lorlatinib)

PDB for HMDB0254164 (Lorlatinib)

3D PDB for HMDB0254164 (Lorlatinib)

SMILES for HMDB0254164 (Lorlatinib)

INCHI for HMDB0254164 (Lorlatinib)

Structure for HMDB0254164 (Lorlatinib)

3D Structure for HMDB0254164 (Lorlatinib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra