5-Chloro-3-[1-(1H-pyrrol-2-yl)-meth-(Z)-ylidene]-1,3-dihydro-indol-2-one

ID: ALA431025

Chembl Id: CHEMBL431025

PubChem CID: 10562306

Max Phase: Preclinical

Molecular Formula: C13H9ClN2O

Molecular Weight: 244.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2ccc(Cl)cc2/C1=C/c1ccc[nH]1

Standard InChI:  InChI=1S/C13H9ClN2O/c14-8-3-4-12-10(6-8)11(13(17)16-12)7-9-2-1-5-15-9/h1-7,15H,(H,16,17)/b11-7-

Standard InChI Key:  SYFAEBVHHBJQER-XFFZJAGNSA-N

Alternative Forms

1. Parent:

   

   ALA431025

   5-Chloro-3-(1H-pyrrol-2-ylmethylene)-1,3-dihydro-indol-2-one

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: 244.68

Molecular Weight (Monoisotopic): 244.0403

AlogP: 3.16

#Rotatable Bonds: 1

Polar Surface Area: 44.89

Molecular Species: NEUTRAL

HBA: 1

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.27

CX Basic pKa: ┄

CX LogP: 2.87

CX LogD: 2.87

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.74

Np Likeness Score: -0.80

References

1. Sun L, Tran N, Tang F, App H, Hirth P, McMahon G, Tang C..  (1998)  Synthesis and biological evaluations of 3-substituted indolin-2-ones: a novel class of tyrosine kinase inhibitors that exhibit selectivity toward particular receptor tyrosine kinases.,  41  (14): [PMID:9651163] [10.1021/jm980123i]

2. Vieth M, Cummins DJ..  (2000)  DoMCoSAR: a novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors.,  43  (16): [PMID:10956210] [10.1021/jm990609e]

Source

Source(1):

• Scientific Literature