ID: ALA373195

Max Phase: Preclinical

Molecular Formula: C12H15N3O2S

Molecular Weight: 265.34

Molecule Type: Small molecule

Representations

Synonyms (1): BN-82685
Synonyms from Alternative Forms(1):

Canonical SMILES:  Cc1nc2c(s1)C(O)=C/C(=N\CCN(C)C)C2=O

Standard InChI:  InChI=1S/C12H15N3O2S/c1-7-14-10-11(17)8(13-4-5-15(2)3)6-9(16)12(10)18-7/h6,16H,4-5H2,1-3H3/b13-8+

Standard InChI Key:  SJKLRENVSBIAGF-MDWZMJQESA-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: 265.34

Molecular Weight (Monoisotopic): 265.0885

AlogP: 1.55

#Rotatable Bonds: 3

Polar Surface Area: 65.79

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.63

CX Basic pKa: 8.35

CX LogP: -1.02

CX LogD: -1.04

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -0.52

References

1. Lavergne O, Fernandes AC, Bréhu L, Sidhu A, Brézak MC, Prévost G, Ducommun B, Contour-Galcera MO..  (2006)  Synthesis and biological evaluation of novel heterocyclic quinones as inhibitors of the dual specificity protein phosphatase CDC25C.,  16  (1): [PMID:16216500] [10.1016/j.bmcl.2005.09.030]

Source

Source(1):

• Scientific Literature