ID: ALA23778

Max Phase: Preclinical

Molecular Formula: C22H21N5OS

Molecular Weight: 403.51

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C22H21N5OS/c1-2-5-17-12-18(29)13-21(28)27(17)14-15-8-10-16(11-9-15)19-6-3-4-7-20(19)22-23-25-26-24-22/h3-4,6-13,29H,2,5,14H2,1H3,(H,23,24,25,26)

Standard InChI Key:  KGJOPYTYZFVKPP-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: 403.51

Molecular Weight (Monoisotopic): 403.1467

AlogP: 3.98

#Rotatable Bonds: 6

Polar Surface Area: 76.46

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.84

CX Basic pKa:

CX LogP: 4.95

CX LogD: 3.45

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.48

Np Likeness Score: -0.92

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