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

ID: ALA368462

PubChem CID: 11317662

Max Phase: Preclinical

Molecular Formula: C29H26N2O3S

Molecular Weight: 482.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(C(=O)N2CCCCc3sccc32)ccc1NC(=O)c1ccccc1-c1ccccc1

Standard InChI:  InChI=1S/C29H26N2O3S/c1-34-26-19-21(29(33)31-17-8-7-13-27-25(31)16-18-35-27)14-15-24(26)30-28(32)23-12-6-5-11-22(23)20-9-3-2-4-10-20/h2-6,9-12,14-16,18-19H,7-8,13,17H2,1H3,(H,30,32)

Standard InChI Key:  LTZZPEJJGSQGSD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA368462

   N-[2-methoxy-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: 482.61

Molecular Weight (Monoisotopic): 482.1664

AlogP: 6.66

#Rotatable Bonds: 5

Polar Surface Area: 58.64

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: ┄

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.35

Np Likeness Score: -1.59

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