ID: ALA10013

Max Phase: Preclinical

Molecular Formula: C20H23N3O3S2

Molecular Weight: 417.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCSc1ccnc(C[S+]([O-])c2nc3ccccc3n2C(C)OC(C)=O)c1C

Standard InChI:  InChI=1S/C20H23N3O3S2/c1-5-27-19-10-11-21-17(13(19)2)12-28(25)20-22-16-8-6-7-9-18(16)23(20)14(3)26-15(4)24/h6-11,14H,5,12H2,1-4H3

Standard InChI Key:  BANYVCVZKRCIQR-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: 417.56

Molecular Weight (Monoisotopic): 417.1181

AlogP: 4.24

#Rotatable Bonds: 7

Polar Surface Area: 80.07

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.12

CX Basic pKa: 2.86

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.32

Np Likeness Score: -0.67

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. 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]

Source

Source(1):

• Scientific Literature