Biphenyl-2-carboxylic acid (4-{8-[methyl-(2-pyridin-3-yl-ethyl)-amino]-5,6,7,8-tetrahydro-thieno[3,2-b]azepine-4-carbonyl}-phenyl)-amide

ID: ALA177556

PubChem CID: 11365307

Max Phase: Preclinical

Molecular Formula: C36H34N4O2S

Molecular Weight: 586.76

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(CCc1cccnc1)C1CCCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccsc21

Standard InChI:  InChI=1S/C36H34N4O2S/c1-39(23-19-26-9-7-21-37-25-26)32-14-8-22-40(33-20-24-43-34(32)33)36(42)28-15-17-29(18-16-28)38-35(41)31-13-6-5-12-30(31)27-10-3-2-4-11-27/h2-7,9-13,15-18,20-21,24-25,32H,8,14,19,22-23H2,1H3,(H,38,41)

Standard InChI Key:  LRGAOOBYJCRZOE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA177556

   N-[4-[8-[methyl(2-pyridin-3-ylethyl)amino]-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: 586.76

Molecular Weight (Monoisotopic): 586.2402

AlogP: 7.72

#Rotatable Bonds: 8

Polar Surface Area: 65.54

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.73

CX LogP: 6.78

CX LogD: 5.43

Aromatic Rings: 5

Heavy Atoms: 43

QED Weighted: 0.20

Np Likeness Score: -1.44

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