N'-(2-oxo-1-(2-oxo-2-(phenylamino)ethyl)indolin-3-ylidene)isonicotinohydrazide

ID: ALA426564

Chembl Id: CHEMBL426564

PubChem CID: 1098384

Max Phase: Preclinical

Molecular Formula: C22H17N5O3

Molecular Weight: 399.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CN1C(=O)/C(=N\NC(=O)c2ccncc2)c2ccccc21)Nc1ccccc1

Standard InChI:  InChI=1S/C22H17N5O3/c28-19(24-16-6-2-1-3-7-16)14-27-18-9-5-4-8-17(18)20(22(27)30)25-26-21(29)15-10-12-23-13-11-15/h1-13H,14H2,(H,24,28)(H,26,29)/b25-20-

Standard InChI Key:  ZPDPWQKTWXAOSS-QQTULTPQSA-N

Alternative Forms

1. Parent:

   

   ALA426564

   N''-(2-oxo-1-(2-oxo-2-(phenylamino)ethyl)indolin-3-ylidene)isonicotinohydrazide

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: 399.41

Molecular Weight (Monoisotopic): 399.1331

AlogP: 2.20

#Rotatable Bonds: 5

Polar Surface Area: 103.76

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.79

CX Basic pKa: 3.03

CX LogP: 1.79

CX LogD: 1.79

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: -1.90

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