ID: ALA2335089

Max Phase: Preclinical

Molecular Formula: C19H13N5O

Molecular Weight: 327.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N\O)c1ccccc1-3

Standard InChI:  InChI=1S/C19H13N5O/c1-11-15-19(24(22-11)12-7-3-2-4-8-12)21-16-13-9-5-6-10-14(13)17(23-25)18(16)20-15/h2-10,25H,1H3/b23-17-

Standard InChI Key:  SAXCGBQEEDBEBJ-QJOMJCCJSA-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: 327.35

Molecular Weight (Monoisotopic): 327.1120

AlogP: 3.33

#Rotatable Bonds: 1

Polar Surface Area: 76.19

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.46

CX Basic pKa: 0.86

CX LogP: 3.44

CX LogD: 1.17

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.38

Np Likeness Score: -1.03

References

1. El-Emary T, El-Kashef H..  (2013)  First synthesis and biological evaluation of indeno[2,1-e]pyrazolo[3,4-b]pyrazin-5-one and related derivatives.,  62  [PMID:23416189] [10.1016/j.ejmech.2013.01.025]

Source

Source(1):

• Scientific Literature