1-(5-bromoindolin-1-yl)-2-(4-bromophenyl)ethanone

ID: ALA4855674

Chembl Id: CHEMBL4855674

PubChem CID: 47444503

Max Phase: Preclinical

Molecular Formula: C16H13Br2NO

Molecular Weight: 395.09

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(Br)cc1)N1CCc2cc(Br)ccc21

Standard InChI:  InChI=1S/C16H13Br2NO/c17-13-3-1-11(2-4-13)9-16(20)19-8-7-12-10-14(18)5-6-15(12)19/h1-6,10H,7-9H2

Standard InChI Key:  BJKILDZJPUFCQW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4855674

   1-(5-Bromo-2,3-dihydroindol-1-yl)-2-(4-bromophenyl)ethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 395.09

Molecular Weight (Monoisotopic): 392.9364

AlogP: 4.34

#Rotatable Bonds: 2

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -1.26

References

1. Wang SY, Liu X, Meng LW, Li MM, Li YR, Yu GX, Song J, Zhang HY, Chen P, Zhang SY, Hu T..  (2021)  WITHDRAWN: Discovery of indoline derivatives as anticancer agents via inhibition of tubulin polymerization.,  45  [PMID:34022412] [10.1016/j.bmcl.2021.128131]

2. Wang SY, Liu X, Meng LW, Li MM, Li YR, Yu GX, Song J, Zhang HY, Chen P, Zhang SY, Hu T..  (2021)  Discovery of indoline derivatives as anticancer agents via inhibition of tubulin polymerization.,  43  [PMID:33965530] [10.1016/j.bmcl.2021.128095]

Source

Source(1):

• Scientific Literature