ID: ALA478704

Max Phase: Preclinical

Molecular Formula: C17H14N2O4

Molecular Weight: 310.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2coc3[nH]c(=O)c4cccn4c23)cc1OC

Standard InChI:  InChI=1S/C17H14N2O4/c1-21-13-6-5-10(8-14(13)22-2)11-9-23-17-15(11)19-7-3-4-12(19)16(20)18-17/h3-9H,1-2H3,(H,18,20)

Standard InChI Key:  DXPAUKINSVKLAH-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: 310.31

Molecular Weight (Monoisotopic): 310.0954

AlogP: 3.06

#Rotatable Bonds: 3

Polar Surface Area: 68.87

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.53

CX LogD: 2.53

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.63

Np Likeness Score: -0.28

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