ID: ALA490618

Max Phase: Preclinical

Molecular Formula: C29H32N6O2

Molecular Weight: 496.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CC(=O)N1CCN(c2ccncc2)CC1)C(=O)c1nc2ccccc2n1Cc1ccccc1

Standard InChI:  InChI=1S/C29H32N6O2/c1-2-16-34(22-27(36)33-19-17-32(18-20-33)24-12-14-30-15-13-24)29(37)28-31-25-10-6-7-11-26(25)35(28)21-23-8-4-3-5-9-23/h3-15H,2,16-22H2,1H3

Standard InChI Key:  ILAQQJWJVACKMN-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: 496.62

Molecular Weight (Monoisotopic): 496.2587

AlogP: 3.68

#Rotatable Bonds: 8

Polar Surface Area: 74.57

Molecular Species: BASE

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.70

CX LogP: 3.40

CX LogD: 2.57

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.37

Np Likeness Score: -1.70

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