ID: ALA524126

Max Phase: Preclinical

Molecular Formula: C29H38N6O2

Molecular Weight: 502.66

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCN(CC(=O)N1CCN(C2CCN(C)CC2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1

Standard InChI:  InChI=1S/C29H38N6O2/c1-3-32(22-27(36)34-19-17-33(18-20-34)24-13-15-31(2)16-14-24)29(37)28-30-25-11-7-8-12-26(25)35(28)21-23-9-5-4-6-10-23/h4-12,24H,3,13-22H2,1-2H3

Standard InChI Key:  HBBWAOOGJLRAAQ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 502.66

Molecular Weight (Monoisotopic): 502.3056

AlogP: 2.79

#Rotatable Bonds: 7

Polar Surface Area: 64.92

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.82

CX LogP: 2.23

CX LogD: 0.79

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: -1.50

References

1. Guo Q, Chandrasekhar J, Ihle D, Wustrow DJ, Chenard BL, Krause JE, Hutchison A, Alderman D, Cheng C, Cortright D, Broom D, Kershaw MT, Simmermacher-Mayer J, Peng Y, Hodgetts KJ..  (2008)  1-Benzylbenzimidazoles: the discovery of a novel series of bradykinin B(1) receptor antagonists.,  18  (18): [PMID:18752949] [10.1016/j.bmcl.2008.08.014]

Source

Source(1):

• Scientific Literature