2-Chloro-5,10-dihydro-indeno[1,2-b]indole

ID: ALA595861

Chembl Id: CHEMBL595861

Cas Number: 944826-96-4

PubChem CID: 46225639

Max Phase: Preclinical

Molecular Formula: C15H10ClN

Molecular Weight: 239.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Clc1ccc2c(c1)Cc1c-2[nH]c2ccccc12

Standard InChI:  InChI=1S/C15H10ClN/c16-10-5-6-11-9(7-10)8-13-12-3-1-2-4-14(12)17-15(11)13/h1-7,17H,8H2

Standard InChI Key:  WTKJHEZXNWTPCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA595861

   2-Chloro-5,10-dihydroindeno[1,2-b]indole

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: 239.71

Molecular Weight (Monoisotopic): 239.0502

AlogP: 4.39

#Rotatable Bonds: ┄

Polar Surface Area: 15.79

Molecular Species: NEUTRAL

HBA: ┄

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.48

CX Basic pKa: ┄

CX LogP: 4.36

CX LogD: 4.36

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.47

Np Likeness Score: -0.36

References

1. Talaz O, Gülçin I, Göksu S, Saracoglu N..  (2009)  Antioxidant activity of 5,10-dihydroindeno[1,2-b]indoles containing substituents on dihydroindeno part.,  17  (18): [PMID:19683932] [10.1016/j.bmc.2009.07.077]

2. Ekinci D, Cavdar H, Durdagi S, Talaz O, Sentürk M, Supuran CT..  (2012)  Structure-activity relationships for the interaction of 5,10-dihydroindeno[1,2-b]indole derivatives with human and bovine carbonic anhydrase isoforms I, II, III, IV and VI.,  49  [PMID:22245047] [10.1016/j.ejmech.2011.12.022]

Source

Source(1):

• Scientific Literature