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

ID: ALA369150

PubChem CID: 11397211

Max Phase: Preclinical

Molecular Formula: C28H24N2O3S

Molecular Weight: 468.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(C(=O)N2CCCCc3sccc32)cc1O)c1ccccc1-c1ccccc1

Standard InChI:  InChI=1S/C28H24N2O3S/c31-25-18-20(28(33)30-16-7-6-12-26-24(30)15-17-34-26)13-14-23(25)29-27(32)22-11-5-4-10-21(22)19-8-2-1-3-9-19/h1-5,8-11,13-15,17-18,31H,6-7,12,16H2,(H,29,32)

Standard InChI Key:  VEPHBJSUUHDIPP-UHFFFAOYSA-N

Molfile:  

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    3.3000   -1.7667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA369150

   N-[2-hydroxy-4-(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: 468.58

Molecular Weight (Monoisotopic): 468.1508

AlogP: 6.36

#Rotatable Bonds: 4

Polar Surface Area: 69.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.02

CX Basic pKa: ┄

CX LogP: 6.21

CX LogD: 6.11

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.34

Np Likeness Score: -1.45

References

1. Cho H, Murakami K, Nakanishi H, Fujisawa A, Isoshima H, Niwa M, Hayakawa K, Hase Y, Uchida I, Watanabe H, Wakitani K, Aisaka K..  (2004)  Synthesis and structure-activity relationships of 5,6,7,8-tetrahydro-4H-thieno[3,2-b]azepine derivatives: novel arginine vasopressin antagonists.,  47  (1): [PMID:14695824] [10.1021/jm030287l]

Source

Source(1):

• Scientific Literature