4-((1R,3S)-6-chloro-3-(phenyl-d5)-2,3-dihydro-1H-inden-1-yl)-2,2-dimethyl-1-(methyl-d3)piperazine

ID: ALA5191141

Chembl Id: CHEMBL5191141

Cas Number: 1416227-06-9

PubChem CID: 71498955

Max Phase: Preclinical

Molecular Formula: C22H27ClN2

Molecular Weight: 354.93

Names and Identifiers

Canonical SMILES:  [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCN(C([2H])([2H])[2H])C(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]

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/t19-,21+/m0/s1/i3D3,4D,5D,6D,7D,8D

Standard InChI Key:  BYPMJBXPNZMNQD-WHCYFCLHSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

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. Gjervig Jensen K, Tornby Christoffersen C, Graulund Hvenegaard M, Didriksen M, Jørgensen M..  (2022)  Distal kinetic deuterium isotope effect: Phenyl ring deuteration attenuates N-demethylation of Lu AF35700.,  72  [PMID:35809818] [10.1016/j.bmcl.2022.128879]

Source

Source(1):

• Scientific Literature