ID: ALA9788

Max Phase: Preclinical

Molecular Formula: C14H13N3OS

Molecular Weight: 271.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c([S+]([O-])Cc2ccccn2)nc2ccccc21

Standard InChI:  InChI=1S/C14H13N3OS/c1-17-13-8-3-2-7-12(13)16-14(17)19(18)10-11-6-4-5-9-15-11/h2-9H,10H2,1H3

Standard InChI Key:  GJZKHCQRLXBCRY-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: 271.35

Molecular Weight (Monoisotopic): 271.0779

AlogP: 2.28

#Rotatable Bonds: 3

Polar Surface Area: 53.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.37

CX LogP: 1.95

CX LogD: 1.95

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.69

Np Likeness Score: -1.23

References

1. Sih JC, Im WB, Robert A, Graber DR, Blakeman DP..  (1991)  Studies on (H(+)-K+)-ATPase inhibitors of gastric acid secretion. Prodrugs of 2-[(2-pyridinylmethyl)sulfinyl]benzimidazole proton-pump inhibitors.,  34  (3): [PMID:1848293] [10.1021/jm00107a026]

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