N'-(2-oxoindolin-3-ylidene)-2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazide

ID: ALA224915

Chembl Id: CHEMBL224915

Cas Number: 5674-52-2

PubChem CID: 867859

Max Phase: Preclinical

Molecular Formula: C17H13N7O2

Molecular Weight: 347.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cn1nnc(-c2ccccc2)n1)N/N=C1\C(=O)Nc2ccccc21

Standard InChI:  InChI=1S/C17H13N7O2/c25-14(10-24-22-16(21-23-24)11-6-2-1-3-7-11)19-20-15-12-8-4-5-9-13(12)18-17(15)26/h1-9H,10H2,(H,19,25)(H,18,20,26)

Standard InChI Key:  OWOZKYHOOFIIBF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA224915

   N'-[(3E)-2-oxo-1,2-dihydro-3H-indol-3-ylidene]-2-(5-phenyl-2H-tetrazol-2-yl)acetohydrazide

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: 347.34

Molecular Weight (Monoisotopic): 347.1131

AlogP: 0.81

#Rotatable Bonds: 4

Polar Surface Area: 114.16

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.91

CX Basic pKa: ┄

CX LogP: 2.41

CX LogD: 2.40

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -2.08

References

1. Desai PV, Patny A, Sabnis Y, Tekwani B, Gut J, Rosenthal P, Srivastava A, Avery M..  (2004)  Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database.,  47  (26): [PMID:15588096] [10.1021/jm0493717]

Source

Source(1):

• Scientific Literature