Biphenyl-2-carboxylic acid [2-[4-(4-methyl-piperazin-1-yl)-butoxy]-4-(5,6,7,8-tetrahydro-thieno[3,2-b]azepine-4-carbonyl)-phenyl]-amide

ID: ALA368354

PubChem CID: 11490514

Max Phase: Preclinical

Molecular Formula: C37H42N4O3S

Molecular Weight: 622.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCCOc2cc(C(=O)N3CCCCc4sccc43)ccc2NC(=O)c2ccccc2-c2ccccc2)CC1

Standard InChI:  InChI=1S/C37H42N4O3S/c1-39-21-23-40(24-22-39)19-9-10-25-44-34-27-29(37(43)41-20-8-7-15-35-33(41)18-26-45-35)16-17-32(34)38-36(42)31-14-6-5-13-30(31)28-11-3-2-4-12-28/h2-6,11-14,16-18,26-27H,7-10,15,19-25H2,1H3,(H,38,42)

Standard InChI Key:  SSJBBNZWJHOPCO-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA368354

   N-[2-[4-(4-methylpiperazin-1-yl)butoxy]-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: 622.84

Molecular Weight (Monoisotopic): 622.2978

AlogP: 7.06

#Rotatable Bonds: 10

Polar Surface Area: 65.12

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.40

CX LogP: 6.80

CX LogD: 5.75

Aromatic Rings: 4

Heavy Atoms: 45

QED Weighted: 0.19

Np Likeness Score: -1.59

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