1-[6-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-3,3-dimethyl-piperazine

ID: ALA136683

Chembl Id: CHEMBL136683

PubChem CID: 10043978

Max Phase: Preclinical

Molecular Formula: C21H24ClFN2

Molecular Weight: 358.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)CN(C2CC(c3ccc(F)cc3)c3ccc(Cl)cc32)CCN1

Standard InChI:  InChI=1S/C21H24ClFN2/c1-21(2)13-25(10-9-24-21)20-12-18(14-3-6-16(23)7-4-14)17-8-5-15(22)11-19(17)20/h3-8,11,18,20,24H,9-10,12-13H2,1-2H3

Standard InChI Key:  YBDPFVPDVAAUOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA136683

   1-[6-Chloro-3-(4-fluoro-phenyl)-indan-1-yl]-3,3-dimethyl-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: 358.89

Molecular Weight (Monoisotopic): 358.1612

AlogP: 4.74

#Rotatable Bonds: 2

Polar Surface Area: 15.27

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.42

CX LogP: 4.79

CX LogD: 2.79

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.83

Np Likeness Score: -0.14

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