ID: ALA200800

Max Phase: Preclinical

Molecular Formula: C17H18N4O2

Molecular Weight: 310.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(C)CC/N=C1\C=C(O)c2[nH]c(-c3ccccc3)nc2C1=O

Standard InChI:  InChI=1S/C17H18N4O2/c1-21(2)9-8-18-12-10-13(22)14-15(16(12)23)20-17(19-14)11-6-4-3-5-7-11/h3-7,10,22H,8-9H2,1-2H3,(H,19,20)/b18-12+

Standard InChI Key:  AUBHRFHBTWGISU-LDADJPATSA-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: 310.36

Molecular Weight (Monoisotopic): 310.1430

AlogP: 2.17

#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: 6.05

CX Basic pKa: 8.33

CX LogP: 0.16

CX LogD: 0.16

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.91

Np Likeness Score: -0.33

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