ID: ALA2261752

Max Phase: Preclinical

Molecular Formula: C29H30N6O2

Molecular Weight: 494.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCc1nc2ccc(C)c(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C29H30N6O2/c1-4-6-11-25-30-24-17-12-19(3)26(29(36)37-5-2)27(24)35(25)18-20-13-15-21(16-14-20)22-9-7-8-10-23(22)28-31-33-34-32-28/h7-10,12-17H,4-6,11,18H2,1-3H3,(H,31,32,33,34)

Standard InChI Key:  NDOIRUSWPIIYPL-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: 494.60

Molecular Weight (Monoisotopic): 494.2430

AlogP: 5.76

#Rotatable Bonds: 9

Polar Surface Area: 98.58

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.53

CX Basic pKa: 4.42

CX LogP: 5.94

CX LogD: 5.12

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.24

References

1. Jain A, Chaturvedi SC.  (2010)  QSAR modeling of some substituted benzimidazole as Angotensin II AT1 receptor antagonist,  19  (2): [10.1007/s00044-009-9182-z]

Source

Source(1):

• Scientific Literature