SID49714632

ID: ALA1985696

Chembl Id: CHEMBL1985696

PubChem CID: 46495079

Max Phase: Preclinical

Molecular Formula: C20H18N8O3

Molecular Weight: 418.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C(C)=N/NC(=O)c2nnn(-c3nonc3N)c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C20H18N8O3/c1-12(13-8-10-15(30-2)11-9-13)22-24-20(29)16-17(14-6-4-3-5-7-14)28(27-23-16)19-18(21)25-31-26-19/h3-11H,1-2H3,(H2,21,25)(H,24,29)/b22-12+

Standard InChI Key:  WBEJUIIUYNERAB-WSDLNYQXSA-N

Alternative Forms

1. Parent:

   

   ALA1985696

   1-(4-aminofurazan-3-yl)-N-[(E)-1-(4-methoxyphenyl)ethylideneamino]-5-phenyl-triazole-4-carboxamide

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

Calculated Properties

Molecular Weight: 418.42

Molecular Weight (Monoisotopic): 418.1502

AlogP: 2.06

#Rotatable Bonds: 6

Polar Surface Area: 146.34

Molecular Species: NEUTRAL

HBA: 10

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.38

CX Basic pKa: 1.62

CX LogP: 2.26

CX LogD: 2.25

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.36

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays