SID49820776

ID: ALA3198833

Chembl Id: CHEMBL3198833

PubChem CID: 9613626

Max Phase: Preclinical

Molecular Formula: C20H16ClFN8O3

Molecular Weight: 470.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cccc(-c2c(C(=O)N/N=C/c3c(F)cccc3Cl)nnn2-c2nonc2N)c1

Standard InChI:  InChI=1S/C20H16ClFN8O3/c1-2-32-12-6-3-5-11(9-12)17-16(25-29-30(17)19-18(23)27-33-28-19)20(31)26-24-10-13-14(21)7-4-8-15(13)22/h3-10H,2H2,1H3,(H2,23,27)(H,26,31)/b24-10+

Standard InChI Key:  GKHDLCXQEHWKOT-YSURURNPSA-N

Alternative Forms

1. Parent:

   

   ALA3198833

   1-(4-amino-1,2,5-oxadiazol-3-yl)-N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-5-(3-ethoxyphenyl)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: 470.85

Molecular Weight (Monoisotopic): 470.1018

AlogP: 2.85

#Rotatable Bonds: 7

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: 0.09

CX LogP: 3.52

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -2.51

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays