ID: ALA2058864

Max Phase: Preclinical

Molecular Formula: C36H37N7O3

Molecular Weight: 615.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nc2c(C)cc(C(=O)NCCc3ccc(OC)c(OC)c3)cc2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1

Standard InChI:  InChI=1S/C36H37N7O3/c1-5-8-33-38-34-23(2)19-27(36(44)37-18-17-24-13-16-31(45-3)32(20-24)46-4)21-30(34)43(33)22-25-11-14-26(15-12-25)28-9-6-7-10-29(28)35-39-41-42-40-35/h6-7,9-16,19-21H,5,8,17-18,22H2,1-4H3,(H,37,44)(H,39,40,41,42)

Standard InChI Key:  IEUPDMDPHSCKBD-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: 615.74

Molecular Weight (Monoisotopic): 615.2958

AlogP: 6.18

#Rotatable Bonds: 12

Polar Surface Area: 119.84

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.22

CX Basic pKa: 5.72

CX LogP: 5.21

CX LogD: 5.08

Aromatic Rings: 6

Heavy Atoms: 46

QED Weighted: 0.17

Np Likeness Score: -1.18

References

1. Zhang J, Wang JL, Zhou ZM, Li ZH, Xue WZ, Xu D, Hao LP, Han XF, Fei F, Liu T, Liang AH..  (2012)  Design, synthesis and biological activity of 6-substituted carbamoyl benzimidazoles as new nonpeptidic angiotensin II AT₁ receptor antagonists.,  20  (14): [PMID:22727371] [10.1016/j.bmc.2012.05.056]

Source

Source(1):

• Scientific Literature