ID: ALA491219

Max Phase: Preclinical

Molecular Formula: C26H26N6O2

Molecular Weight: 454.53

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C26H26N6O2/c33-24(31-16-14-30(15-17-31)21-10-12-27-13-11-21)18-28-26(34)25-29-22-8-4-5-9-23(22)32(25)19-20-6-2-1-3-7-20/h1-13H,14-19H2,(H,28,34)

Standard InChI Key:  PYWXAEINDPWOMN-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: 454.53

Molecular Weight (Monoisotopic): 454.2117

AlogP: 2.56

#Rotatable Bonds: 6

Polar Surface Area: 83.36

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.69

CX Basic pKa: 8.70

CX LogP: 2.30

CX LogD: 1.46

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.48

Np Likeness Score: -1.65

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