(Z)-6'-Bromo-1H,1'H-[2,3']biindolylidene-3,2'-dione 3-oxime

ID: ALA409450

Chembl Id: CHEMBL409450

Max Phase: Preclinical

Molecular Formula: C16H10BrN3O2

Molecular Weight: 356.18

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=N\O

Standard InChI:  InChI=1S/C16H10BrN3O2/c17-8-5-6-9-12(7-8)19-16(21)13(9)15-14(20-22)10-3-1-2-4-11(10)18-15/h1-7,18,22H,(H,19,21)/b15-13-,20-14+

Standard InChI Key:  DDLZLOKCJHBUHD-WAVHTBQISA-N

Alternative Forms

1. Parent:

   

   ALA409450

   6BIO

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: 356.18

Molecular Weight (Monoisotopic): 354.9956

AlogP: 3.42

#Rotatable Bonds: ┄

Polar Surface Area: 73.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.89

CX Basic pKa: 0.96

CX LogP: 2.56

CX LogD: 1.94

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.38

Np Likeness Score: 0.17

References

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40. Fraunhofer Institute for Translational Medicine and Pharmacology - Discovery Research – ScreeningPort.  (2021)  ECBD screening data for assay EOS300033,  [10.6019/EOS300033]

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Source

Source(5):

• Scientific Literature
• SARS-CoV-2 Screening Data 2020-21
• Fraunhofer HDAC6
• Cardiff Schistosomiasis Dataset 2023
• EU-OPENSCREEN dataset