ID: ALA453402

Max Phase: Preclinical

Molecular Formula: C17H15N3O3

Molecular Weight: 309.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2c[nH]c3[nH]c(=O)c4cccn4c23)cc1OC

Standard InChI:  InChI=1S/C17H15N3O3/c1-22-13-6-5-10(8-14(13)23-2)11-9-18-16-15(11)20-7-3-4-12(20)17(21)19-16/h3-9,18H,1-2H3,(H,19,21)

Standard InChI Key:  GGZFSSXQXCEWAG-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: 309.33

Molecular Weight (Monoisotopic): 309.1113

AlogP: 2.79

#Rotatable Bonds: 3

Polar Surface Area: 71.52

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.47

CX LogD: 2.47

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -0.31

References

1. Rochais C, Duc NV, Lescot E, Sopkova-de Oliveira Santos J, Bureau R, Meijer L, Dallemagne P, Rault S..  (2009)  Synthesis of new dipyrrolo- and furopyrrolopyrazinones related to tripentones and their biological evaluation as potential kinases (CDKs1-5, GSK-3) inhibitors.,  44  (2): [PMID:18586356] [10.1016/j.ejmech.2008.05.011]

Source

Source(1):

• Scientific Literature