5-Chloro-2-(4-(6,7-dimethoxy-3,4-dihydroisoquinolin-2(1H)-yl)butyl)benzo[d]thiazole hydrochloride

ID: ALA3959919

Chembl Id: CHEMBL3959919

PubChem CID: 134154679

Max Phase: Preclinical

Molecular Formula: C22H26Cl2N2O2S

Molecular Weight: 416.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2c(cc1OC)CN(CCCCc1nc3cc(Cl)ccc3s1)CC2.Cl

Standard InChI:  InChI=1S/C22H25ClN2O2S.ClH/c1-26-19-11-15-8-10-25(14-16(15)12-20(19)27-2)9-4-3-5-22-24-18-13-17(23)6-7-21(18)28-22;/h6-7,11-13H,3-5,8-10,14H2,1-2H3;1H

Standard InChI Key:  CIEYQJXJQBPJAX-UHFFFAOYSA-N

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: 416.97

Molecular Weight (Monoisotopic): 416.1325

AlogP: 5.35

#Rotatable Bonds: 7

Polar Surface Area: 34.59

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.76

CX LogP: 5.15

CX LogD: 4.64

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -1.50

References

1. Ofori E, Zhu XY, Etukala JR, Bricker BA, Ablordeppey SY..  (2016)  Synthesis and evaluation of the structural elements in alkylated tetrahydroisoquinolines for binding to CNS receptors.,  24  (22): [PMID:27717652] [10.1016/j.bmc.2016.09.019]

Source

Source(1):

• Scientific Literature