ID: ALA2335083

Max Phase: Preclinical

Molecular Formula: C22H15N7OS

Molecular Weight: 425.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N/N=C1/NC(=O)CS1)c1ccccc1-3

Standard InChI:  InChI=1S/C22H15N7OS/c1-12-17-21(29(28-12)13-7-3-2-4-8-13)25-18-14-9-5-6-10-15(14)19(20(18)24-17)26-27-22-23-16(30)11-31-22/h2-10H,11H2,1H3,(H,23,27,30)/b26-19+

Standard InChI Key:  WFGGSBKVAMTAGD-LGUFXXKBSA-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: 425.48

Molecular Weight (Monoisotopic): 425.1059

AlogP: 3.08

#Rotatable Bonds: 2

Polar Surface Area: 97.42

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.40

CX Basic pKa: 0.86

CX LogP: 3.22

CX LogD: 2.92

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.44

Np Likeness Score: -1.17

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