ID: ALA22442

Max Phase: Preclinical

Molecular Formula: C29H27N5O2

Molecular Weight: 477.57

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1cc(OCc2ccccc2)cc(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1

Standard InChI:  InChI=1S/C29H27N5O2/c1-2-8-24-17-25(36-20-22-9-4-3-5-10-22)18-28(35)34(24)19-21-13-15-23(16-14-21)26-11-6-7-12-27(26)29-30-32-33-31-29/h3-7,9-18H,2,8,19-20H2,1H3,(H,30,31,32,33)

Standard InChI Key:  SEEKYKYALFEEOJ-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: 477.57

Molecular Weight (Monoisotopic): 477.2165

AlogP: 5.28

#Rotatable Bonds: 9

Polar Surface Area: 85.69

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.85

CX Basic pKa:

CX LogP: 6.32

CX LogD: 5.06

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.31

Np Likeness Score: -0.80

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]

2. Mark Wenlock and Nicholas Tomkinson. Experimental in vitro DMPK and physicochemical data on a set of publicly disclosed compounds,  [10.6019/CHEMBL3301361]

Source

Source(2):

• Scientific Literature
• AstraZeneca Deposited Data