ID: ALA2335084

Max Phase: Preclinical

Molecular Formula: C28H19N7S

Molecular Weight: 485.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nn(-c2ccccc2)c2nc3c(nc12)/C(=N/N=c1/[nH]c(-c2ccccc2)cs1)c1ccccc1-3

Standard InChI:  InChI=1S/C28H19N7S/c1-17-23-27(35(34-17)19-12-6-3-7-13-19)31-24-20-14-8-9-15-21(20)25(26(24)30-23)32-33-28-29-22(16-36-28)18-10-4-2-5-11-18/h2-16H,1H3,(H,29,33)/b32-25+

Standard InChI Key:  FLPRWIUPXLVURE-WGPBWIAQSA-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: 485.58

Molecular Weight (Monoisotopic): 485.1423

AlogP: 5.51

#Rotatable Bonds: 3

Polar Surface Area: 84.11

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.60

CX Basic pKa: 2.82

CX LogP: 5.28

CX LogD: 5.25

Aromatic Rings: 6

Heavy Atoms: 36

QED Weighted: 0.33

Np Likeness Score: -1.29

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