1-((1R,3S)-6-chloro-3-(phenyl-d5)-2,3-dihydro-1H-inden-1-yl)-3,3-dimethylpiperazine

ID: ALA5201983

Chembl Id: CHEMBL5201983

PubChem CID: 89287174

Max Phase: Preclinical

Molecular Formula: C21H25ClN2

Molecular Weight: 340.90

Names and Identifiers

Canonical SMILES:  [2H]c1c([2H])c([2H])c([C@@H]2C[C@@H](N3CCNC(C)(C)C3)c3cc(Cl)ccc32)c([2H])c1[2H]

Standard InChI:  InChI=1S/C21H25ClN2/c1-21(2)14-24(11-10-23-21)20-13-18(15-6-4-3-5-7-15)17-9-8-16(22)12-19(17)20/h3-9,12,18,20,23H,10-11,13-14H2,1-2H3/t18-,20+/m0/s1/i3D,4D,5D,6D,7D

Standard InChI Key:  FBCSWIXKXHSYBN-LSQWYULJSA-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: 340.90

Molecular Weight (Monoisotopic): 340.1706

AlogP: 4.60

#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: 9.43

CX LogP: 4.64

CX LogD: 2.64

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: 0.16

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