ID: ALA50030

Max Phase: Preclinical

Molecular Formula: C16H17N3OS

Molecular Weight: 299.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(C)cnc(CSc2nc3ccccc3[nH]2)c1C

Standard InChI:  InChI=1S/C16H17N3OS/c1-10-8-17-14(11(2)15(10)20-3)9-21-16-18-12-6-4-5-7-13(12)19-16/h4-8H,9H2,1-3H3,(H,18,19)

Standard InChI Key:  VTVRIUZRAIVZSC-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: 299.40

Molecular Weight (Monoisotopic): 299.1092

AlogP: 3.88

#Rotatable Bonds: 4

Polar Surface Area: 50.80

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.42

CX Basic pKa: 6.69

CX LogP: 3.72

CX LogD: 3.64

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: -1.62

References

1. Kühler TC, Swanson M, Shcherbuchin V, Larsson H, Mellgârd B, Sjöström JE..  (1998)  Structure-activity relationship of 2-[[(2-pyridyl)methyl]thio]-1H- benzimidazoles as anti Helicobacter pylori agents in vitro and evaluation of their in vivo efficacy.,  41  (11): [PMID:9599229] [10.1021/jm970165r]

2. Chen WL,Li DD,Chen X,Wang YZ,Xu JJ,Jiang ZY,You QD,Guo XK.  (2020)  Proton pump inhibitors selectively suppress MLL rearranged leukemia cells via disrupting MLL1-WDR5 protein-protein interaction.,  188  [PMID:31923859] [10.1016/j.ejmech.2019.112027]

Source

Source(1):

• Scientific Literature