ID: ALA491198

Max Phase: Preclinical

Molecular Formula: C26H25N7O2

Molecular Weight: 467.53

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(CCNC(=O)c1nc2ccccc2n1Cc1ccccc1)Nc1ccc(C2=NCCN2)nc1

Standard InChI:  InChI=1S/C26H25N7O2/c34-23(31-19-10-11-21(30-16-19)24-27-14-15-28-24)12-13-29-26(35)25-32-20-8-4-5-9-22(20)33(25)17-18-6-2-1-3-7-18/h1-11,16H,12-15,17H2,(H,27,28)(H,29,35)(H,31,34)

Standard InChI Key:  DNIPCQILANYFNK-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: 467.53

Molecular Weight (Monoisotopic): 467.2070

AlogP: 2.59

#Rotatable Bonds: 8

Polar Surface Area: 113.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.23

CX Basic pKa: 6.93

CX LogP: 2.23

CX LogD: 2.10

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -1.53

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