1-{4-[3-(cyclobutylamino)phenyl]-1H-1,2,3-triazol-1-yl}-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

ID: ALA5280377

Chembl Id: CHEMBL5280377

Max Phase: Preclinical

Molecular Formula: C24H29N5O

Molecular Weight: 403.53

Names and Identifiers

Canonical SMILES:  OC(CN1CCc2ccccc2C1)Cn1cc(-c2cccc(NC3CCC3)c2)nn1

Standard InChI:  InChI=1S/C24H29N5O/c30-23(15-28-12-11-18-5-1-2-6-20(18)14-28)16-29-17-24(26-27-29)19-7-3-10-22(13-19)25-21-8-4-9-21/h1-3,5-7,10,13,17,21,23,25,30H,4,8-9,11-12,14-16H2

Standard InChI Key:  TWSZIJWRHOTZPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280377

   ---

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: 403.53

Molecular Weight (Monoisotopic): 403.2372

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 66.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 3.59

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.51

References

1. Fu S, Zheng Q, Zhang D, Lin C, Ouyang L, Zhang J, Chen L..  (2022)  Medicinal chemistry strategies targeting PRMT5 for cancer therapy.,  244  [PMID:36274274] [10.1016/j.ejmech.2022.114842]

Source

Source(1):

• Scientific Literature