SID49671418

ID: ALA1313991

Chembl Id: CHEMBL1313991

PubChem CID: 135426471

Max Phase: Preclinical

Molecular Formula: C15H19N3OS

Molecular Weight: 289.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(CSc2nc(N)cc(O)n2)cc1

Standard InChI:  InChI=1S/C15H19N3OS/c1-15(2,3)11-6-4-10(5-7-11)9-20-14-17-12(16)8-13(19)18-14/h4-8H,9H2,1-3H3,(H3,16,17,18,19)

Standard InChI Key:  ASEDNWCJVUADNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1313991

   ---

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

Calculated Properties

Molecular Weight: 289.40

Molecular Weight (Monoisotopic): 289.1249

AlogP: 3.35

#Rotatable Bonds: 3

Polar Surface Area: 72.03

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.39

CX Basic pKa: 4.25

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -1.48

References

1. PubChem BioAssay data set, 

2. Nguyen HN, Bregman H, Buchanan JL, Du B, Feric E, Huang L, Li X, Ligutti J, Liu D, Malmberg AB, Matson DJ, McDermott JS, Patel VF, Wilenkin B, Zou A, McDonough SI, Dimauro EF..  (2012)  Discovery and optimization of aminopyrimidinones as potent and state-dependent Nav1.7 antagonists.,  22  (2): [PMID:22209205] [10.1016/j.bmcl.2011.11.111]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays