4-cyano-N-(4-{[(2Z)-2-(5-iodo-2-oxo-1,2-dihydro-3H-indol-3-ylidene)hydrazino]carbonyl}phenyl)benzamide

ID: ALA4091549

Chembl Id: CHEMBL4091549

PubChem CID: 135530622

Max Phase: Preclinical

Molecular Formula: C23H14IN5O3

Molecular Weight: 535.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(I)cc43)cc2)cc1

Standard InChI:  InChI=1S/C23H14IN5O3/c24-16-7-10-19-18(11-16)20(23(32)27-19)28-29-22(31)15-5-8-17(9-6-15)26-21(30)14-3-1-13(12-25)2-4-14/h1-11H,(H,26,30)(H,29,31)(H,27,28,32)

Standard InChI Key:  IBSPWNLJEPUXEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4091549

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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: 535.30

Molecular Weight (Monoisotopic): 535.0141

AlogP: 3.50

#Rotatable Bonds: 4

Polar Surface Area: 123.45

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.79

CX Basic pKa: ┄

CX LogP: 4.11

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -1.75

References

1.  (2011)  GLEPP-1 inhibitors in the treatment of autoimmune and/or inflammatory disorders, 

Source

Source(1):

• Patent Bioactivity Data