ID: ALA1835581

Max Phase: Preclinical

Molecular Formula: C13H12N2OS2

Molecular Weight: 276.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1NC(=O)C(C#N)=C(SCc2ccccc2)S1

Standard InChI:  InChI=1S/C13H12N2OS2/c1-9-15-12(16)11(7-14)13(18-9)17-8-10-5-3-2-4-6-10/h2-6,9H,8H2,1H3,(H,15,16)

Standard InChI Key:  BFIALVSRBPCDMI-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: 276.39

Molecular Weight (Monoisotopic): 276.0391

AlogP: 2.86

#Rotatable Bonds: 3

Polar Surface Area: 52.89

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.49

CX Basic pKa:

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.92

Np Likeness Score: -1.12

References

1. Tang M, Odejinmi SI, Allette YM, Vankayalapati H, Lai K..  (2011)  Identification of novel small molecule inhibitors of 4-diphosphocytidyl-2-C-methyl-D-erythritol (CDP-ME) kinase of Gram-negative bacteria.,  19  (19): [PMID:21903402] [10.1016/j.bmc.2011.08.012]

2. Odejinmi S, Rascon R, Tang M, Vankayalapati H, Lai K..  (2011)  Structure-activity analysis and cell-based optimization of human galactokinase inhibitors.,  2  (9): [PMID:22125663] [10.1021/ml200131j]

Source

Source(1):

• Scientific Literature