Biphenyl-2-carboxylic acid [4-(8-dimethylamino-5,6,7,8-tetrahydro-thieno[3,2-b]azepine-4-carbonyl)-phenyl]-amide

ID: ALA368791

PubChem CID: 11167861

Max Phase: Preclinical

Molecular Formula: C30H29N3O2S

Molecular Weight: 495.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21

Standard InChI:  InChI=1S/C30H29N3O2S/c1-32(2)26-13-8-19-33(27-18-20-36-28(26)27)30(35)22-14-16-23(17-15-22)31-29(34)25-12-7-6-11-24(25)21-9-4-3-5-10-21/h3-7,9-12,14-18,20,26H,8,13,19H2,1-2H3,(H,31,34)

Standard InChI Key:  WILNJBJZWIOTDZ-UHFFFAOYSA-N

Molfile:  

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    2.8667   -0.6542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4917   -4.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1375   -5.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4667    3.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0667    3.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5625   -6.1042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1042   -4.5667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 30 17  1  0
 31 17  2  0
 32 33  1  0
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  8 12  1  0
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 35 36  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA368791

   N-[4-[8-(dimethylamino)-5,6,7,8-tetrahydrothieno[3,2-b]azepine-4-carbonyl]phenyl]-2-phenylbenzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 495.65

Molecular Weight (Monoisotopic): 495.1980

AlogP: 6.71

#Rotatable Bonds: 5

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.30

CX LogP: 5.99

CX LogD: 5.04

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.35

References

1. Itzhak Y, Kalir A, Weissman BA, Cohen S..  (1981)  New analgesic drugs derived from phencyclidine.,  24  (5): [PMID:7241506] [10.1021/jm00137a004]

Source

Source(1):

• Scientific Literature