ID: ALA437898

Max Phase: Preclinical

Molecular Formula: C13H18N4O2

Molecular Weight: 262.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCc1nc2c([nH]1)C(=O)/C(=N/CCN(C)C)C=C2O

Standard InChI:  InChI=1S/C13H18N4O2/c1-4-10-15-11-9(18)7-8(13(19)12(11)16-10)14-5-6-17(2)3/h7,18H,4-6H2,1-3H3,(H,15,16)/b14-8+

Standard InChI Key:  HKIPZOXLUKRQNY-RIYZIHGNSA-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: 262.31

Molecular Weight (Monoisotopic): 262.1430

AlogP: 1.07

#Rotatable Bonds: 4

Polar Surface Area: 81.58

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.60

CX Basic pKa: 8.30

CX LogP: -1.27

CX LogD: -1.28

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -0.36

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]

2. 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