ID: ALA3144850

Max Phase: Preclinical

Molecular Formula: C25H21N3O6

Molecular Weight: 459.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cccc(Cn2[nH]c(-c3ccc([N+](=O)[O-])cc3)c(Cc3ccc4c(c3)OCO4)c2=O)c1

Standard InChI:  InChI=1S/C25H21N3O6/c1-32-20-4-2-3-17(11-20)14-27-25(29)21(12-16-5-10-22-23(13-16)34-15-33-22)24(26-27)18-6-8-19(9-7-18)28(30)31/h2-11,13,26H,12,14-15H2,1H3

Standard InChI Key:  OWAYUCFFCRXHKY-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: 459.46

Molecular Weight (Monoisotopic): 459.1430

AlogP: 4.13

#Rotatable Bonds: 7

Polar Surface Area: 108.62

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.04

CX Basic pKa:

CX LogP: 3.82

CX LogD: 2.81

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.33

Np Likeness Score: -0.69

References

1. Zhang J, Didierlaurent S, Fortin M, Lefrançois D, Uridat E, Vevert JP..  (2000)  Nonpeptide endothelin antagonists: from lower affinity pyrazol-5-ols to higher affinity pyrazole-5-carboxylic acids.,  10  (12): [PMID:10890162] [10.1016/s0960-894x(00)00232-8]

Source

Source(1):

• Scientific Literature