ID: ALA21686

Max Phase: Preclinical

Molecular Formula: C28H26N6O2

Molecular Weight: 478.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1cc(OCc2ccncc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

Standard InChI:  InChI=1S/C28H26N6O2/c1-2-5-23-16-24(36-19-21-12-14-29-15-13-21)17-27(35)34(23)18-20-8-10-22(11-9-20)25-6-3-4-7-26(25)28-30-32-33-31-28/h3-4,6-17H,2,5,18-19H2,1H3,(H,30,31,32,33)

Standard InChI Key:  XYMWBRCDSQQADZ-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: 478.56

Molecular Weight (Monoisotopic): 478.2117

AlogP: 4.67

#Rotatable Bonds: 9

Polar Surface Area: 98.58

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.85

CX Basic pKa: 4.99

CX LogP: 4.80

CX LogD: 3.83

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -0.88

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