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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 03:53:30 UTC

Update Date

2021-09-26 23:00:10 UTC

HMDB ID

HMDB0249379

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Brexpiprazole

Description

Brexpiprazole, also known as rexulti, belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group. Brexpiprazole is a very strong basic compound (based on its pKa). By contrast, brexpiprazole has a much higher affinity for the 5-HT1A receptor than aripiprazole as well as a much higher intrinsic activity. Phase III A new Phase III study was in the recruiting stage: "Study of the Safety and Efficacy of Two Fixed Doses of OPC-34712 as Adjunctive Therapy in the Treatment of Adults With Major Depressive Disorder (the Polaris Trial)". It has been designed to provide improved efficacy and tolerability (e.g., less akathisia, restlessness and/or insomnia) over established adjunctive treatments for major depressive disorder (MDD). Lundbeck gave Otsuka an upfront payment of $200 million, and the deal includes development, regulatory and sales payments, for a potential total of $1.8 billion. This compound has been identified in human blood as reported by (PMID: 31557052 ). Brexpiprazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Brexpiprazole 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

  Mrv1572009281519022D          

 31 35  0  0  0  0            999 V2000
   -2.4543   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3007   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3007   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432   -0.3712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
 28  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  1  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  8 10  2  0  0  0  0
 19 22  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 12 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  6 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
M  END

HMDB0249379
     RDKit          3D
Brexpiprazole
 58 62  0  0  0  0  0  0  0  0999 V2000
    8.8829    0.9348   -2.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1002    1.0134   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177    1.8495   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    1.9337    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    1.1866    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    1.2451    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    0.4839    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -0.3409    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -1.1278    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -1.1594    1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.1194    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.7448    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -0.3932    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.1265   -0.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    1.4280   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    1.4603   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.2775   -0.6095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646   -0.2954    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -1.5328    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -2.2306    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -1.6142    1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629   -0.3546    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2085    0.6816    1.3765 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    1.9622    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128    1.5374    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    0.3298    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -0.2598   -1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -0.7685   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.3816   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    0.3679   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.2953   -1.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    2.4259   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    2.5835    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    1.8928    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.5068    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.1613    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.6177    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -3.1604    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -2.0160    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -1.7835   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -2.5541   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.3807    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    0.3093    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    2.0906   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    1.8722    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    2.3481   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035    1.5937    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666   -2.0310    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -3.1923    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948   -2.1162    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1487    2.9135    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    2.2097   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.5933   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -1.0858   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -0.8599   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.8002   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0291   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -0.3413   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 11 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
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 31  2  1  0
 30  5  1  0
 28 14  1  0
 26 18  1  0
 26 22  2  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
M  END

  Mrv1572009281519022D          

 31 35  0  0  0  0            999 V2000
   -2.4543   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4543   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1557   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8981   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3007   -0.1649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3007   -0.9899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0432   -1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7531   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3093   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3919   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8356   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4244    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6819    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9807    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5994    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8469   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0432   -0.3712    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
 14 15  1  0  0  0  0
  5  6  1  0  0  0  0
 15 16  1  0  0  0  0
 28  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  5  1  0  0  0  0
  4  1  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 16  1  0  0  0  0
  8 10  2  0  0  0  0
 19 22  1  0  0  0  0
  1 11  1  0  0  0  0
  1  2  2  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 22  1  0  0  0  0
 12 13  1  0  0  0  0
  3  6  2  0  0  0  0
 13 14  1  0  0  0  0
  6 28  1  0  0  0  0
 23 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0249379

> <DATABASE_NAME>
hmdb

> <SMILES>
O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)

> <INCHI_KEY>
ZKIAIYBUSXZPLP-UHFFFAOYSA-N

> <FORMULA>
C25H27N3O2S

> <MOLECULAR_WEIGHT>
433.57

> <EXACT_MASS>
433.182398295

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
49.47918205026148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one

> <ALOGPS_LOGP>
5.38

> <JCHEM_LOGP>
4.6497025926666655

> <ALOGPS_LOGS>
-5.28

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.563770516890099

> <JCHEM_PKA_STRONGEST_BASIC>
8.398200642482388

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
129.1602

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.27e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
brexpiprazole

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0249379
     RDKit          3D
Brexpiprazole
 58 62  0  0  0  0  0  0  0  0999 V2000
    8.8829    0.9348   -2.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1002    1.0134   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177    1.8495   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    1.9337    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    1.1866    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    1.2451    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    0.4839    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -0.3409    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -1.1278    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -1.1594    1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.1194    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.7448    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -0.3932    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.1265   -0.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    1.4280   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    1.4603   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.2775   -0.6095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646   -0.2954    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -1.5328    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -2.2306    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -1.6142    1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629   -0.3546    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2085    0.6816    1.3765 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    1.9622    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128    1.5374    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    0.3298    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -0.2598   -1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -0.7685   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.3816   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    0.3679   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.2953   -1.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    2.4259   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    2.5835    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    1.8928    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.5068    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.1613    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.6177    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -3.1604    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -2.0160    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -1.7835   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -2.5541   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.3807    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    0.3093    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    2.0906   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    1.8722    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    2.3481   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035    1.5937    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666   -2.0310    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -3.1923    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948   -2.1162    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1487    2.9135    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    2.2097   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.5933   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -1.0858   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -0.8599   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.8002   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0291   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -0.3413   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 11 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
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 31  2  1  0
 30  5  1  0
 28 14  1  0
 26 18  1  0
 26 22  2  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
M  END

HEADER    PROTEIN                                 28-SEP-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-SEP-15         0                                  
HETATM    1  C   UNK     0      -4.581  -1.925   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.581  -0.385   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.891   0.385   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.891  -2.695   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.276  -1.925   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.276  -0.385   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.895  -0.308   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -9.895  -1.848   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -8.586  -2.695   0.000  0.00  0.00           N+0
HETATM   10  O   UNK     0     -11.281  -2.618   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.272  -2.695   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.887  -1.925   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.577  -2.695   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.731  -1.925   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.118  -2.695   0.000  0.00  0.00           C+0
HETATM   16  N   UNK     0       3.427  -1.925   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       4.736  -2.695   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.122  -1.925   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       6.122  -0.385   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.736   0.385   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.427  -0.385   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       7.431   0.385   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.740  -0.385   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.126   0.385   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.126   1.925   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.740   2.695   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.431   1.925   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -8.586   0.385   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.048  -1.925   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      10.588  -2.156   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0      11.281  -0.693   0.000  0.00  0.00           S+0
CONECT    1    4   11    2                                                  
CONECT    2    1    3                                                       
CONECT    3    2    6                                                       
CONECT    4    5    1                                                       
CONECT    5    4    6    9                                                  
CONECT    6    5    3   28                                                  
CONECT    7   28    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    5                                                       
CONECT   10    8                                                            
CONECT   11    1   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   15   13                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   27                                                  
CONECT   23   22   24   29                                                  
CONECT   24   23   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28    7    6                                                       
CONECT   29   23   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   24                                                       
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

COMPND    HMDB0249379
HETATM    1  O1  UNL     1       8.883   0.935  -2.492  1.00  0.00           O  
HETATM    2  C1  UNL     1       8.100   1.013  -1.485  1.00  0.00           C  
HETATM    3  C2  UNL     1       8.418   1.849  -0.444  1.00  0.00           C  
HETATM    4  C3  UNL     1       7.579   1.934   0.636  1.00  0.00           C  
HETATM    5  C4  UNL     1       6.412   1.187   0.695  1.00  0.00           C  
HETATM    6  C5  UNL     1       5.548   1.245   1.759  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.402   0.484   1.770  1.00  0.00           C  
HETATM    8  C7  UNL     1       4.108  -0.341   0.721  1.00  0.00           C  
HETATM    9  O2  UNL     1       2.977  -1.128   0.672  1.00  0.00           O  
HETATM   10  C8  UNL     1       2.014  -1.159   1.695  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.908  -2.119   1.328  1.00  0.00           C  
HETATM   12  C10 UNL     1       0.202  -1.745   0.038  1.00  0.00           C  
HETATM   13  C11 UNL     1      -0.400  -0.393   0.194  1.00  0.00           C  
HETATM   14  N1  UNL     1      -1.102   0.126  -0.928  1.00  0.00           N  
HETATM   15  C12 UNL     1      -1.605   1.428  -0.659  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.047   1.460  -0.177  1.00  0.00           C  
HETATM   17  N2  UNL     1      -3.755   0.277  -0.609  1.00  0.00           N  
HETATM   18  C14 UNL     1      -4.765  -0.295   0.186  1.00  0.00           C  
HETATM   19  C15 UNL     1      -4.506  -1.533   0.728  1.00  0.00           C  
HETATM   20  C16 UNL     1      -5.380  -2.231   1.546  1.00  0.00           C  
HETATM   21  C17 UNL     1      -6.585  -1.614   1.816  1.00  0.00           C  
HETATM   22  C18 UNL     1      -6.863  -0.355   1.271  1.00  0.00           C  
HETATM   23  S1  UNL     1      -8.208   0.682   1.377  1.00  0.00           S  
HETATM   24  C19 UNL     1      -7.654   1.962   0.398  1.00  0.00           C  
HETATM   25  C20 UNL     1      -6.413   1.537   0.011  1.00  0.00           C  
HETATM   26  C21 UNL     1      -5.999   0.330   0.466  1.00  0.00           C  
HETATM   27  C22 UNL     1      -3.337  -0.260  -1.899  1.00  0.00           C  
HETATM   28  C23 UNL     1      -1.909  -0.769  -1.658  1.00  0.00           C  
HETATM   29  C24 UNL     1       4.996  -0.382  -0.340  1.00  0.00           C  
HETATM   30  C25 UNL     1       6.155   0.368  -0.386  1.00  0.00           C  
HETATM   31  N3  UNL     1       6.983   0.295  -1.433  1.00  0.00           N  
HETATM   32  H1  UNL     1       9.322   2.426  -0.493  1.00  0.00           H  
HETATM   33  H2  UNL     1       7.814   2.583   1.458  1.00  0.00           H  
HETATM   34  H3  UNL     1       5.775   1.893   2.587  1.00  0.00           H  
HETATM   35  H4  UNL     1       3.696   0.507   2.598  1.00  0.00           H  
HETATM   36  H5  UNL     1       1.667  -0.161   1.972  1.00  0.00           H  
HETATM   37  H6  UNL     1       2.529  -1.618   2.592  1.00  0.00           H  
HETATM   38  H7  UNL     1       1.230  -3.160   1.340  1.00  0.00           H  
HETATM   39  H8  UNL     1       0.123  -2.016   2.134  1.00  0.00           H  
HETATM   40  H9  UNL     1       0.984  -1.784  -0.753  1.00  0.00           H  
HETATM   41  H10 UNL     1      -0.523  -2.554  -0.153  1.00  0.00           H  
HETATM   42  H11 UNL     1      -1.012  -0.381   1.128  1.00  0.00           H  
HETATM   43  H12 UNL     1       0.456   0.309   0.427  1.00  0.00           H  
HETATM   44  H13 UNL     1      -1.461   2.091  -1.524  1.00  0.00           H  
HETATM   45  H14 UNL     1      -0.999   1.872   0.167  1.00  0.00           H  
HETATM   46  H15 UNL     1      -3.496   2.348  -0.653  1.00  0.00           H  
HETATM   47  H16 UNL     1      -3.103   1.594   0.916  1.00  0.00           H  
HETATM   48  H17 UNL     1      -3.567  -2.031   0.528  1.00  0.00           H  
HETATM   49  H18 UNL     1      -5.120  -3.192   1.938  1.00  0.00           H  
HETATM   50  H19 UNL     1      -7.295  -2.116   2.445  1.00  0.00           H  
HETATM   51  H20 UNL     1      -8.149   2.914   0.125  1.00  0.00           H  
HETATM   52  H21 UNL     1      -5.823   2.210  -0.659  1.00  0.00           H  
HETATM   53  H22 UNL     1      -3.315   0.593  -2.623  1.00  0.00           H  
HETATM   54  H23 UNL     1      -3.959  -1.086  -2.246  1.00  0.00           H  
HETATM   55  H24 UNL     1      -1.465  -0.860  -2.687  1.00  0.00           H  
HETATM   56  H25 UNL     1      -1.997  -1.800  -1.270  1.00  0.00           H  
HETATM   57  H26 UNL     1       4.800  -1.029  -1.204  1.00  0.00           H  
HETATM   58  H27 UNL     1       6.730  -0.341  -2.215  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   31
CONECT    3    4    4   32
CONECT    4    5   33
CONECT    5    6    6   30
CONECT    6    7   34
CONECT    7    8    8   35
CONECT    8    9   29
CONECT    9   10
CONECT   10   11   36   37
CONECT   11   12   38   39
CONECT   12   13   40   41
CONECT   13   14   42   43
CONECT   14   15   28
CONECT   15   16   44   45
CONECT   16   17   46   47
CONECT   17   18   27
CONECT   18   19   19   26
CONECT   19   20   48
CONECT   20   21   21   49
CONECT   21   22   50
CONECT   22   23   26   26
CONECT   23   24
CONECT   24   25   25   51
CONECT   25   26   52
CONECT   27   28   53   54
CONECT   28   55   56
CONECT   29   30   30   57
CONECT   30   31
CONECT   31   58
END

HMDB0249379
     RDKit          3D
Brexpiprazole
 58 62  0  0  0  0  0  0  0  0999 V2000
    8.8829    0.9348   -2.4925 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1002    1.0134   -1.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4177    1.8495   -0.4437 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5791    1.9337    0.6359 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4118    1.1866    0.6946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5482    1.2451    1.7587 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4020    0.4839    1.7697 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1082   -0.3409    0.7208 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772   -1.1278    0.6716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0138   -1.1594    1.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9079   -2.1194    1.3279 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2015   -1.7448    0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3999   -0.3932    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1024    0.1265   -0.9276 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6048    1.4280   -0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0472    1.4603   -0.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7549    0.2775   -0.6095 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7646   -0.2954    0.1862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5062   -1.5328    0.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3803   -2.2306    1.5462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5847   -1.6142    1.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8629   -0.3546    1.2713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2085    0.6816    1.3765 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6536    1.9622    0.3984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4128    1.5374    0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9991    0.3298    0.4658 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3371   -0.2598   -1.8988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090   -0.7685   -1.6584 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9959   -0.3816   -0.3405 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    0.3679   -0.3855 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9826    0.2953   -1.4334 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3218    2.4259   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8138    2.5835    1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7754    1.8928    2.5866 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6959    0.5068    2.5980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.1613    1.9717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5290   -1.6177    2.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2299   -3.1604    1.3397 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -2.0160    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -1.7835   -0.7529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5227   -2.5541   -0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0115   -0.3807    1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4557    0.3093    0.4273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4610    2.0906   -1.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9992    1.8722    0.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4961    2.3481   -0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1035    1.5937    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666   -2.0310    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1198   -3.1923    1.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2948   -2.1162    2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1487    2.9135    0.1249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8234    2.2097   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3146    0.5933   -2.6229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9589   -1.0858   -2.2456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -0.8599   -2.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9973   -1.8002   -1.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8004   -1.0291   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7304   -0.3413   -2.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  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
 10 11  1  0
 11 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
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  1  0
 17 27  1  0
 27 28  1  0
  8 29  1  0
 29 30  2  0
 30 31  1  0
 31  2  1  0
 30  5  1  0
 28 14  1  0
 26 18  1  0
 26 22  2  0
  3 32  1  0
  4 33  1  0
  6 34  1  0
  7 35  1  0
 10 36  1  0
 10 37  1  0
 11 38  1  0
 11 39  1  0
 12 40  1  0
 12 41  1  0
 13 42  1  0
 13 43  1  0
 15 44  1  0
 15 45  1  0
 16 46  1  0
 16 47  1  0
 19 48  1  0
 20 49  1  0
 21 50  1  0
 24 51  1  0
 25 52  1  0
 27 53  1  0
 27 54  1  0
 28 55  1  0
 28 56  1  0
 29 57  1  0
 31 58  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
Rexulti	Kegg
7-(4-(4-(1-Benzothiophen-4-yl)piperazin-1-yl)butoxy)quinolin-2(1H)-one	MeSH

Chemical Formula

C₂₅H₂₇N₃O₂S

Average Molecular Weight

433.57

Monoisotopic Molecular Weight

433.182398295

IUPAC Name

7-{4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy}-1,2-dihydroquinolin-2-one

Traditional Name

brexpiprazole

CAS Registry Number

Not Available

SMILES

O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1

InChI Identifier

InChI=1S/C25H27N3O2S/c29-25-9-7-19-6-8-20(18-22(19)26-25)30-16-2-1-11-27-12-14-28(15-13-27)23-4-3-5-24-21(23)10-17-31-24/h3-10,17-18H,1-2,11-16H2,(H,26,29)

InChI Key

ZKIAIYBUSXZPLP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-arylpiperazines

Alternative Parents

Substituents

N-arylpiperazine
Dihydroquinolone
Dihydroquinoline
Quinoline
Benzothiophene
1-benzothiophene
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Alkyl aryl ether
Pyridinone
N-alkylpiperazine
Pyridine
Benzenoid
Heteroaromatic compound
Thiophene
Lactam
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
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: HMDB0249379)

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	5.38	ALOGPS
logP	4.65	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.56	ChemAxon
pKa (Strongest Basic)	8.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.81 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	129.16 m³·mol⁻¹	ChemAxon
Polarizability	49.48 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	205.087	30932474
DeepCCS	[M-H]-	202.617	30932474
DeepCCS	[M-2H]-	236.906	30932474
DeepCCS	[M+Na]+	212.259	30932474
AllCCS	[M+H]+	205.0	32859911
AllCCS	[M+H-H2O]+	202.9	32859911
AllCCS	[M+NH4]+	207.0	32859911
AllCCS	[M+Na]+	207.6	32859911
AllCCS	[M-H]-	197.6	32859911
AllCCS	[M+Na-2H]-	197.6	32859911
AllCCS	[M+HCOO]-	197.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Brexpiprazole	O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1	4942.8	Standard polar	33892256
Brexpiprazole	O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1	3859.5	Standard non polar	33892256
Brexpiprazole	O=C1NC2=CC(OCCCCN3CCN(CC3)C3=C4C=CSC4=CC=C3)=CC=C2C=C1	4454.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Brexpiprazole,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC5=C4C=CS5)CC3)C=C21	4055.9	Semi standard non polar	33892256
Brexpiprazole,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC5=C4C=CS5)CC3)C=C21	3992.1	Standard non polar	33892256
Brexpiprazole,1TMS,isomer #1	C[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC5=C4C=CS5)CC3)C=C21	5182.7	Standard polar	33892256
Brexpiprazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC5=C4C=CS5)CC3)C=C21	4236.9	Semi standard non polar	33892256
Brexpiprazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC5=C4C=CS5)CC3)C=C21	4207.2	Standard non polar	33892256
Brexpiprazole,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1C(=O)C=CC2=CC=C(OCCCCN3CCN(C4=CC=CC5=C4C=CS5)CC3)C=C21	5165.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Brexpiprazole GC-MS (Non-derivatized) - 70eV, Positive	splash10-0lz9-1590100000-d8a3f539b1d3d15e290c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Brexpiprazole 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 - Brexpiprazole 10V, Positive-QTOF	splash10-001i-0030900000-d9691128933445b4b938	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 20V, Positive-QTOF	splash10-02n9-0390500000-02978adf0f4702eacdde	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 40V, Positive-QTOF	splash10-03xr-3960000000-c10ccc05b227a15eb527	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 10V, Negative-QTOF	splash10-001i-0300900000-2a2c3a30634bf1f6f049	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 20V, Negative-QTOF	splash10-03di-0900500000-646ad3d62ddc630385cf	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 40V, Negative-QTOF	splash10-03dl-3900000000-f1147e4771a7dfec0a17	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 10V, Positive-QTOF	splash10-001i-0000900000-4994d560d20bbc2ac304	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 20V, Positive-QTOF	splash10-001i-0210900000-fee6bf55d28942a8a1a1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 40V, Positive-QTOF	splash10-002r-1950000000-578620074ae7950abf88	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 10V, Negative-QTOF	splash10-001i-0000900000-845d0b1df4ac364a5a52	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 20V, Negative-QTOF	splash10-001i-0000900000-e62b7c5584c3b5d78c2d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Brexpiprazole 40V, Negative-QTOF	splash10-03e9-1930100000-76a5cadb6d68b24dfdb9	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

DB09128

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Brexpiprazole

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

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 Brexpiprazole (HMDB0249379)

MOL for HMDB0249379 (Brexpiprazole)

3D MOL for HMDB0249379 (Brexpiprazole)

3D SDF for HMDB0249379 (Brexpiprazole)

3D-SDF for HMDB0249379 (Brexpiprazole)

PDB for HMDB0249379 (Brexpiprazole)

3D PDB for HMDB0249379 (Brexpiprazole)

SMILES for HMDB0249379 (Brexpiprazole)

INCHI for HMDB0249379 (Brexpiprazole)

Structure for HMDB0249379 (Brexpiprazole)

3D Structure for HMDB0249379 (Brexpiprazole)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra