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

ID: ALA137960

Chembl Id: CHEMBL137960

PubChem CID: 10247592

Max Phase: Preclinical

Molecular Formula: C22H27ClN2

Molecular Weight: 354.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2CC(c3ccccc3)c3ccc(Cl)cc32)CC1(C)C

Standard InChI:  InChI=1S/C22H27ClN2/c1-22(2)15-25(12-11-24(22)3)21-14-19(16-7-5-4-6-8-16)18-10-9-17(23)13-20(18)21/h4-10,13,19,21H,11-12,14-15H2,1-3H3

Standard InChI Key:  BYPMJBXPNZMNQD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA137960

   4-(6-Chloro-3-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: 354.93

Molecular Weight (Monoisotopic): 354.1863

AlogP: 4.94

#Rotatable Bonds: 2

Polar Surface Area: 6.48

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.34

CX LogP: 5.03

CX LogD: 4.05

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: 0.08

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]

2. 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]

3. 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