1-[4-(3-nitrophenyl)-1H-1,2,3-triazol-1-yl]-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

ID: ALA5281797

Chembl Id: CHEMBL5281797

Max Phase: Preclinical

Molecular Formula: C20H21N5O3

Molecular Weight: 379.42

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1cccc(-c2cn(CC(O)CN3CCc4ccccc4C3)nn2)c1

Standard InChI:  InChI=1S/C20H21N5O3/c26-19(12-23-9-8-15-4-1-2-5-17(15)11-23)13-24-14-20(21-22-24)16-6-3-7-18(10-16)25(27)28/h1-7,10,14,19,26H,8-9,11-13H2

Standard InChI Key:  BKAFOCQEOFQHLA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281797

   ---

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: 379.42

Molecular Weight (Monoisotopic): 379.1644

AlogP: 2.27

#Rotatable Bonds: 6

Polar Surface Area: 97.32

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 3.15

CX LogD: 2.12

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.70

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