ID: ALA3736319

Max Phase: Preclinical

Molecular Formula: C35H35N3O4

Molecular Weight: 561.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nc2c(C)cc(C(=O)N[C@H](COC)c3ccccc3)cc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1

Standard InChI:  InChI=1S/C35H35N3O4/c1-4-10-32-37-33-23(2)19-27(34(39)36-30(22-42-3)26-11-6-5-7-12-26)20-31(33)38(32)21-24-15-17-25(18-16-24)28-13-8-9-14-29(28)35(40)41/h5-9,11-20,30H,4,10,21-22H2,1-3H3,(H,36,39)(H,40,41)/t30-/m1/s1

Standard InChI Key:  NGPSRLHASDZZFZ-SSEXGKCCSA-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: 561.68

Molecular Weight (Monoisotopic): 561.2628

AlogP: 6.83

#Rotatable Bonds: 11

Polar Surface Area: 93.45

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.68

CX Basic pKa: 5.70

CX LogP: 5.53

CX LogD: 4.06

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.18

Np Likeness Score: -0.98

References

1. Han XF, He X, Wang M, Xu D, Hao LP, Liang AH, Zhang J, Zhou ZM..  (2015)  Discovery of novel, potent and low-toxicity angiotensin II receptor type 1 (AT1) blockers: Design, synthesis and biological evaluation of 6-substituted aminocarbonyl benzimidazoles with a chiral center.,  103  [PMID:26397395] [10.1016/j.ejmech.2015.09.010]

Source

Source(1):

• Scientific Literature