ID: ALA22791

Max Phase: Preclinical

Molecular Formula: C23H21N5O3

Molecular Weight: 415.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1cc(C(=O)O)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

Standard InChI:  InChI=1S/C23H21N5O3/c1-2-5-18-12-17(23(30)31)13-21(29)28(18)14-15-8-10-16(11-9-15)19-6-3-4-7-20(19)22-24-26-27-25-22/h3-4,6-13H,2,5,14H2,1H3,(H,30,31)(H,24,25,26,27)

Standard InChI Key:  OIFSXAKMABKYTH-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: 415.45

Molecular Weight (Monoisotopic): 415.1644

AlogP: 3.39

#Rotatable Bonds: 7

Polar Surface Area: 113.76

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.61

CX Basic pKa:

CX LogP: 4.29

CX LogD: -0.34

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -0.73

References

1. Bantick JR, Beaton HG, Cooper SL, Hill S, Hirst SC, McInally T, Spencer J, Tinker AC, Willis PA.  (1994)  New non-peptide angiotensin II receptor antagonists. 1: structure - activity relationships of a series of a series of 2(1H)-pyridinones.,  4  (1): [10.1016/S0960-894X(01)81133-1]

Source

Source(1):

• Scientific Literature