ID: ALA490201

Max Phase: Preclinical

Molecular Formula: C28H28N6O2

Molecular Weight: 480.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(Cc1ccc(C2=NCCN2)cc1)C(=O)CNC(=O)c1nc2ccccc2n1Cc1ccccc1

Standard InChI:  InChI=1S/C28H28N6O2/c1-33(18-21-11-13-22(14-12-21)26-29-15-16-30-26)25(35)17-31-28(36)27-32-23-9-5-6-10-24(23)34(27)19-20-7-3-2-4-8-20/h2-14H,15-19H2,1H3,(H,29,30)(H,31,36)

Standard InChI Key:  SHKZPYVPIUETPG-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: 480.57

Molecular Weight (Monoisotopic): 480.2274

AlogP: 2.82

#Rotatable Bonds: 8

Polar Surface Area: 91.62

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.69

CX Basic pKa: 9.52

CX LogP: 2.75

CX LogD: 0.80

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.41

Np Likeness Score: -1.43

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