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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 12:34:10 UTC

Update Date

2021-09-26 23:07:08 UTC

HMDB ID

HMDB0253721

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Lumateperone

Description

Lumateperone, also known as ITI-722 or ITI-007, belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review a significant number of articles have been published on Lumateperone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Lumateperone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Lumateperone 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

  Mrv1572010221516282D          

 29 33  0  0  0  0            999 V2000
    5.9649   -0.0464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    1.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    0.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -0.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 23  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END

HMDB0253721
     RDKit          3D
Lumateperone
 57 61  0  0  0  0  0  0  0  0999 V2000
   -6.7795    1.4454    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043    0.9184   -0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    0.2455   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    0.2050   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.0418   -0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    0.6334    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    0.7034    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.2814    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    1.7399    2.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    1.6363    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    1.0646    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    0.1159    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   -0.8123    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -1.8289    0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -2.2414    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -1.3277   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.0411    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.6794   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    1.1173   -1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533    0.7586   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    1.3566   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    1.4758   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    0.9920    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3176    1.1080    1.0407 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.4016    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.2822    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -2.7793   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -2.0730   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.6179   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6156    1.0183   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556    2.5480   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0470    1.2401    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507   -0.8243   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    0.6276   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    1.1718   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.5739   -2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.3485    2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    2.1825    3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.9919    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    0.9523   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.2461    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.2208    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -2.5495    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -3.2549   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -1.8024   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.2065   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.6544   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    0.1016    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    1.7448   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    1.9422   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    0.0104    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.1913    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -3.5082   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -3.3987    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -2.5626   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -2.3044    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.4538   -1.8345 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  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  1  0
 11  2  1  0
 29 12  1  0
 29  5  1  0
 11  6  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
M  END

  Mrv1572010221516282D          

 29 33  0  0  0  0            999 V2000
    5.9649   -0.0464    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4821    1.4243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4198    0.0996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0338   -0.2434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5948    0.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0428    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329   -0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0073   -1.1699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6748   -0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2358    0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9719    0.7127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4818   -0.8565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7788    0.5411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -1.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5147   -1.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8473   -2.3259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3780    0.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8408   -0.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.0265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7370    0.6396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440    0.4681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0960    1.0812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7989   -0.3164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    0.9097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6059   -0.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1579    0.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 23  2  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  4 16  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0253721

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN2C3CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3C3=C2C1=CC=C3

> <INCHI_IDENTIFIER>
InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3

> <INCHI_KEY>
HOIIHACBCFLJET-UHFFFAOYSA-N

> <FORMULA>
C24H28FN3O

> <MOLECULAR_WEIGHT>
393.506

> <EXACT_MASS>
393.221640697

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
43.77974777669607

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-{4-methyl-1,4,12-triazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-5,7,9(16)-trien-12-yl}butan-1-one

> <ALOGPS_LOGP>
3.87

> <JCHEM_LOGP>
3.5850946679999995

> <ALOGPS_LOGS>
-3.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.396244482444057

> <JCHEM_PKA_STRONGEST_BASIC>
8.465747273990797

> <JCHEM_POLAR_SURFACE_AREA>
26.790000000000006

> <JCHEM_REFRACTIVITY>
116.42320000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(4-fluorophenyl)-4-{4-methyl-1,4,12-triazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-5,7,9(16)-trien-12-yl}butan-1-one

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0253721
     RDKit          3D
Lumateperone
 57 61  0  0  0  0  0  0  0  0999 V2000
   -6.7795    1.4454    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043    0.9184   -0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    0.2455   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    0.2050   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.0418   -0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    0.6334    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    0.7034    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.2814    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    1.7399    2.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    1.6363    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    1.0646    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    0.1159    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   -0.8123    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -1.8289    0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -2.2414    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -1.3277   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.0411    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.6794   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    1.1173   -1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533    0.7586   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    1.3566   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    1.4758   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    0.9920    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3176    1.1080    1.0407 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.4016    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.2822    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -2.7793   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -2.0730   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.6179   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6156    1.0183   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556    2.5480   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0470    1.2401    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507   -0.8243   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    0.6276   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    1.1718   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.5739   -2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.3485    2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    2.1825    3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.9919    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    0.9523   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.2461    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.2208    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -2.5495    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -3.2549   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -1.8024   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.2065   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.6544   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    0.1016    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    1.7448   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    1.9422   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    0.0104    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.1913    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -3.5082   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -3.3987    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -2.5626   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -2.3044    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.4538   -1.8345 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  2  0
  7 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 14 27  1  0
 27 28  1  0
 28 29  1  0
 11  2  1  0
 29 12  1  0
 29  5  1  0
 11  6  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
  4 36  1  0
  8 37  1  0
  9 38  1  0
 10 39  1  0
 12 40  1  0
 13 41  1  0
 13 42  1  0
 15 43  1  0
 15 44  1  0
 16 45  1  0
 16 46  1  0
 17 47  1  0
 17 48  1  0
 21 49  1  0
 22 50  1  0
 25 51  1  0
 26 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
M  END

HEADER    PROTEIN                                 22-OCT-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-OCT-15         0                                  
HETATM    1  F   UNK     0      11.134  -0.087   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0       4.633   2.659   0.000  0.00  0.00           O+0
HETATM    3  N   UNK     0      -4.517   0.186   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.035  -0.454   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      -7.530  -0.454   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      -2.977   0.186   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.501  -1.279   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -1.947   1.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.995  -1.599   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.747  -2.184   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.993  -1.279   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.440   1.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.548   1.330   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -6.499  -1.599   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -7.054   1.010   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.542  -0.774   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.908  -3.715   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -6.561  -3.437   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.315  -4.342   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.572   0.370   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -9.036  -0.774   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       4.079   0.049   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.109   1.194   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.615   0.874   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.646   2.018   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.091  -0.591   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.152   1.698   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.598  -0.911   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.628   0.234   0.000  0.00  0.00           C+0
CONECT    1   29                                                            
CONECT    2   23                                                            
CONECT    3    6   11   13                                                  
CONECT    4    9   12   16                                                  
CONECT    5   14   15   21                                                  
CONECT    6    3    7    8                                                  
CONECT    7    6    9   10                                                  
CONECT    8    6   12                                                       
CONECT    9    4    7                                                       
CONECT   10    7   11   17                                                  
CONECT   11    3   10   14                                                  
CONECT   12    4    8                                                       
CONECT   13    3   15                                                       
CONECT   14    5   11   18                                                  
CONECT   15    5   13                                                       
CONECT   16    4   20                                                       
CONECT   17   10   19                                                       
CONECT   18   14   19                                                       
CONECT   19   17   18                                                       
CONECT   20   16   22                                                       
CONECT   21    5                                                            
CONECT   22   20   23                                                       
CONECT   23    2   22   24                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   27                                                       
CONECT   26   24   28                                                       
CONECT   27   25   29                                                       
CONECT   28   26   29                                                       
CONECT   29    1   27   28                                                  
MASTER        0    0    0    0    0    0    0    0   29    0   66    0
END

COMPND    HMDB0253721
HETATM    1  C1  UNL     1      -6.780   1.445   0.114  1.00  0.00           C  
HETATM    2  N1  UNL     1      -5.504   0.918  -0.254  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.334   0.246  -1.516  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.926   0.205  -1.997  1.00  0.00           C  
HETATM    5  N2  UNL     1      -2.923   0.042  -0.973  1.00  0.00           N  
HETATM    6  C4  UNL     1      -3.148   0.633   0.281  1.00  0.00           C  
HETATM    7  C5  UNL     1      -2.005   0.703   1.023  1.00  0.00           C  
HETATM    8  C6  UNL     1      -2.148   1.281   2.287  1.00  0.00           C  
HETATM    9  C7  UNL     1      -3.404   1.740   2.709  1.00  0.00           C  
HETATM   10  C8  UNL     1      -4.519   1.636   1.904  1.00  0.00           C  
HETATM   11  C9  UNL     1      -4.403   1.065   0.641  1.00  0.00           C  
HETATM   12  C10 UNL     1      -0.905   0.116   0.230  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.039  -0.812   1.040  1.00  0.00           C  
HETATM   14  N3  UNL     1       0.439  -1.829   0.202  1.00  0.00           N  
HETATM   15  C12 UNL     1       1.757  -2.241   0.164  1.00  0.00           C  
HETATM   16  C13 UNL     1       2.727  -1.328  -0.473  1.00  0.00           C  
HETATM   17  C14 UNL     1       2.900   0.041   0.073  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.004   0.679  -0.752  1.00  0.00           C  
HETATM   19  O1  UNL     1       3.694   1.117  -1.866  1.00  0.00           O  
HETATM   20  C16 UNL     1       5.353   0.759  -0.233  1.00  0.00           C  
HETATM   21  C17 UNL     1       6.326   1.357  -1.023  1.00  0.00           C  
HETATM   22  C18 UNL     1       7.631   1.476  -0.613  1.00  0.00           C  
HETATM   23  C19 UNL     1       8.029   0.992   0.631  1.00  0.00           C  
HETATM   24  F1  UNL     1       9.318   1.108   1.041  1.00  0.00           F  
HETATM   25  C20 UNL     1       7.069   0.402   1.410  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.745   0.282   0.991  1.00  0.00           C  
HETATM   27  C22 UNL     1      -0.593  -2.779  -0.083  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.799  -2.073  -0.598  1.00  0.00           C  
HETATM   29  C24 UNL     1      -1.635  -0.618  -0.875  1.00  0.00           C  
HETATM   30  H1  UNL     1      -7.616   1.018  -0.497  1.00  0.00           H  
HETATM   31  H2  UNL     1      -6.856   2.548  -0.037  1.00  0.00           H  
HETATM   32  H3  UNL     1      -7.047   1.240   1.177  1.00  0.00           H  
HETATM   33  H4  UNL     1      -5.651  -0.824  -1.336  1.00  0.00           H  
HETATM   34  H5  UNL     1      -6.034   0.628  -2.284  1.00  0.00           H  
HETATM   35  H6  UNL     1      -3.707   1.172  -2.499  1.00  0.00           H  
HETATM   36  H7  UNL     1      -3.792  -0.574  -2.785  1.00  0.00           H  
HETATM   37  H8  UNL     1      -1.265   1.349   2.889  1.00  0.00           H  
HETATM   38  H9  UNL     1      -3.461   2.183   3.703  1.00  0.00           H  
HETATM   39  H10 UNL     1      -5.477   1.992   2.239  1.00  0.00           H  
HETATM   40  H11 UNL     1      -0.355   0.952  -0.230  1.00  0.00           H  
HETATM   41  H12 UNL     1       0.769  -0.246   1.511  1.00  0.00           H  
HETATM   42  H13 UNL     1      -0.629  -1.221   1.921  1.00  0.00           H  
HETATM   43  H14 UNL     1       2.100  -2.550   1.203  1.00  0.00           H  
HETATM   44  H15 UNL     1       1.773  -3.255  -0.382  1.00  0.00           H  
HETATM   45  H16 UNL     1       3.766  -1.802  -0.451  1.00  0.00           H  
HETATM   46  H17 UNL     1       2.516  -1.207  -1.590  1.00  0.00           H  
HETATM   47  H18 UNL     1       1.974   0.654  -0.154  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.092   0.102   1.144  1.00  0.00           H  
HETATM   49  H20 UNL     1       6.028   1.745  -2.008  1.00  0.00           H  
HETATM   50  H21 UNL     1       8.385   1.942  -1.231  1.00  0.00           H  
HETATM   51  H22 UNL     1       7.337   0.010   2.390  1.00  0.00           H  
HETATM   52  H23 UNL     1       5.022  -0.191   1.636  1.00  0.00           H  
HETATM   53  H24 UNL     1      -0.167  -3.508  -0.824  1.00  0.00           H  
HETATM   54  H25 UNL     1      -0.802  -3.399   0.825  1.00  0.00           H  
HETATM   55  H26 UNL     1      -2.074  -2.563  -1.577  1.00  0.00           H  
HETATM   56  H27 UNL     1      -2.647  -2.304   0.078  1.00  0.00           H  
HETATM   57  H28 UNL     1      -1.109  -0.454  -1.835  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   11
CONECT    3    4   33   34
CONECT    4    5   35   36
CONECT    5    6   29
CONECT    6    7    7   11
CONECT    7    8   12
CONECT    8    9    9   37
CONECT    9   10   38
CONECT   10   11   11   39
CONECT   12   13   29   40
CONECT   13   14   41   42
CONECT   14   15   27
CONECT   15   16   43   44
CONECT   16   17   45   46
CONECT   17   18   47   48
CONECT   18   19   19   20
CONECT   20   21   21   26
CONECT   21   22   49
CONECT   22   23   23   50
CONECT   23   24   25
CONECT   25   26   26   51
CONECT   26   52
CONECT   27   28   53   54
CONECT   28   29   55   56
CONECT   29   57
END

HMDB0253721
     RDKit          3D
Lumateperone
 57 61  0  0  0  0  0  0  0  0999 V2000
   -6.7795    1.4454    0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5043    0.9184   -0.2540 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3339    0.2455   -1.5156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9260    0.2050   -1.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9230    0.0418   -0.9729 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1483    0.6334    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0055    0.7034    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1484    1.2814    2.2867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4043    1.7399    2.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5187    1.6363    1.9044 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4034    1.0646    0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9052    0.1159    0.2298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0394   -0.8123    1.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4395   -1.8289    0.2015 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7574   -2.2414    0.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7267   -1.3277   -0.4732 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9004    0.0411    0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0045    0.6794   -0.7525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6944    1.1173   -1.8661 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3533    0.7586   -0.2335 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3258    1.3566   -1.0230 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6314    1.4758   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0290    0.9920    0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3176    1.1080    1.0407 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0690    0.4016    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    0.2822    0.9912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -2.7793   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7989   -2.0730   -0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6345   -0.6179   -0.8747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6156    1.0183   -0.4973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8556    2.5480   -0.0369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0470    1.2401    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6507   -0.8243   -1.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0345    0.6276   -2.2843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    1.1718   -2.4989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7916   -0.5739   -2.7850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2651    1.3485    2.8894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4609    2.1825    3.7027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4768    1.9919    2.2394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3549    0.9523   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.2461    1.5107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294   -1.2208    1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0997   -2.5495    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732   -3.2549   -0.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7655   -1.8024   -0.4512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163   -1.2065   -1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9738    0.6544   -0.1537 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0915    0.1016    1.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0283    1.7448   -2.0084 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    1.9422   -1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3369    0.0104    2.3895 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0225   -0.1913    1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -3.5082   -0.8237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8023   -3.3987    0.8254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0744   -2.5626   -1.5767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6474   -2.3044    0.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1086   -0.4538   -1.8345 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
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  1 31  1  0
  1 32  1  0
  3 33  1  0
  3 34  1  0
  4 35  1  0
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 28 55  1  0
 28 56  1  0
 29 57  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
ITI-722	MeSH
Lumateperone tosylate	MeSH
ITI-007	MeSH

Chemical Formula

C₂₄H₂₈FN₃O

Average Molecular Weight

393.506

Monoisotopic Molecular Weight

393.221640697

IUPAC Name

1-(4-fluorophenyl)-4-{4-methyl-1,4,12-triazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-5,7,9(16)-trien-12-yl}butan-1-one

Traditional Name

1-(4-fluorophenyl)-4-{4-methyl-1,4,12-triazatetracyclo[7.6.1.0⁵,¹⁶.0¹⁰,¹⁵]hexadeca-5,7,9(16)-trien-12-yl}butan-1-one

CAS Registry Number

Not Available

SMILES

CN1CCN2C3CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3C3=C2C1=CC=C3

InChI Identifier

InChI=1S/C24H28FN3O/c1-26-14-15-28-21-11-13-27(16-20(21)19-4-2-5-22(26)24(19)28)12-3-6-23(29)17-7-9-18(25)10-8-17/h2,4-5,7-10,20-21H,3,6,11-16H2,1H3

InChI Key

HOIIHACBCFLJET-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
Butyrophenone
Phenylbutylamine
Indole or derivatives
Benzoyl
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Aryl alkyl ketone
Fluorobenzene
Halobenzene
Aralkylamine
Aryl fluoride
Piperidine
Benzenoid
Aryl halide
Monocyclic benzene moiety
Gamma-aminoketone
Tertiary amine
Tertiary aliphatic amine
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Amine
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organohalogen compound
Organofluoride
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: HMDB0253721)

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	3.87	ALOGPS
logP	3.59	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	16.4	ChemAxon
pKa (Strongest Basic)	8.47	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.79 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	116.42 m³·mol⁻¹	ChemAxon
Polarizability	43.78 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	197.79	30932474
DeepCCS	[M-H]-	195.432	30932474
DeepCCS	[M-2H]-	229.437	30932474
DeepCCS	[M+Na]+	204.665	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Lumateperone	CN1CCN2C3CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3C3=C2C1=CC=C3	4186.1	Standard polar	33892256
Lumateperone	CN1CCN2C3CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3C3=C2C1=CC=C3	3220.8	Standard non polar	33892256
Lumateperone	CN1CCN2C3CCN(CCCC(=O)C4=CC=C(F)C=C4)CC3C3=C2C1=CC=C3	3483.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Lumateperone GC-MS (Non-derivatized) - 70eV, Positive	splash10-00di-0951000000-ccf73c95a5c38907f7ae	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Lumateperone 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 - Lumateperone 10V, Positive-QTOF	splash10-0006-0009000000-d61e6d3582b977d33c81	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumateperone 20V, Positive-QTOF	splash10-0006-0009000000-e94ad5a10a597cd1794a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumateperone 40V, Positive-QTOF	splash10-00xr-2593000000-e5c287a87956a97a10f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumateperone 10V, Negative-QTOF	splash10-0006-0009000000-a112000bf0f8bfaf7584	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumateperone 20V, Negative-QTOF	splash10-0006-0009000000-db755cea451ef44fe3be	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Lumateperone 40V, Negative-QTOF	splash10-0006-0009000000-cfebc0b143f2c20e5c00	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

7997690

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lumateperone

METLIN ID

Not Available

PubChem Compound

9821941

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 Lumateperone (HMDB0253721)

MOL for HMDB0253721 (Lumateperone)

3D MOL for HMDB0253721 (Lumateperone)

3D SDF for HMDB0253721 (Lumateperone)

3D-SDF for HMDB0253721 (Lumateperone)

PDB for HMDB0253721 (Lumateperone)

3D PDB for HMDB0253721 (Lumateperone)

SMILES for HMDB0253721 (Lumateperone)

INCHI for HMDB0253721 (Lumateperone)

Structure for HMDB0253721 (Lumateperone)

3D Structure for HMDB0253721 (Lumateperone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra