4-[6-Chloro-3-(4-chloro-phenyl)-indan-1-yl]-1,2,2-trimethyl-piperazine

ID: ALA139258

Chembl Id: CHEMBL139258

PubChem CID: 10548369

Max Phase: Preclinical

Molecular Formula: C22H26Cl2N2

Molecular Weight: 389.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2CC(c3ccc(Cl)cc3)c3ccc(Cl)cc32)CC1(C)C

Standard InChI:  InChI=1S/C22H26Cl2N2/c1-22(2)14-26(11-10-25(22)3)21-13-19(15-4-6-16(23)7-5-15)18-9-8-17(24)12-20(18)21/h4-9,12,19,21H,10-11,13-14H2,1-3H3

Standard InChI Key:  RKDGTQHEOBQEAS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA139258

   4-[6-Chloro-3-(4-chloro-phenyl)-indan-1-yl]-1,2,2-trimethyl-piperazine

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: 389.37

Molecular Weight (Monoisotopic): 388.1473

AlogP: 5.60

#Rotatable Bonds: 2

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.29

CX LogP: 5.63

CX LogD: 4.69

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: 0.09

References

1. Bøgesø KP, Arnt J, Frederiksen K, Hansen HO, Hyttel J, Pedersen H..  (1995)  Enhanced D1 affinity in a series of piperazine ring substituted 1-piperazino-3-arylindans with potential atypical antipsychotic activity.,  38  (22): [PMID:7473566] [10.1021/jm00022a004]

Source

Source(1):

• Scientific Literature