1H,1'H-[2,3']Biindolylidene-3,2'-dione 3-oxime

ID: ALA126077

Chembl Id: CHEMBL126077

Max Phase: Preclinical

Molecular Formula: C16H11N3O2

Molecular Weight: 277.28

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Indirubin-3'-Monooxime | Indirubin-3'-Oxime | Indirubin-3-Monoxime | Indirubin-3-Oxime | Indirubin-3Monoxime

Canonical SMILES:  O=Nc1c(-c2c(O)[nH]c3ccccc23)[nH]c2ccccc12

Standard InChI:  InChI=1S/C16H11N3O2/c20-16-13(9-5-1-3-7-11(9)18-16)15-14(19-21)10-6-2-4-8-12(10)17-15/h1-8,17-18,20H

Standard InChI Key:  FQCPPVRJPILDIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA126077

   INDIRUBIN-3-MONOXIME

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: 277.28

Molecular Weight (Monoisotopic): 277.0851

AlogP: 4.42

#Rotatable Bonds: 2

Polar Surface Area: 81.24

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.32

CX Basic pKa: ┄

CX LogP: 3.60

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 21

QED Weighted: 0.47

Np Likeness Score: 0.31

References

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Source

Source(2):

• Scientific Literature
• PubChem BioAssays