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

ID: ALA5276294

Chembl Id: CHEMBL5276294

Max Phase: Preclinical

Molecular Formula: C20H23N5O

Molecular Weight: 349.44

Names and Identifiers

Canonical SMILES:  Nc1cccc(-c2cn(CC(O)CN3CCc4ccccc4C3)nn2)c1

Standard InChI:  InChI=1S/C20H23N5O/c21-18-7-3-6-16(10-18)20-14-25(23-22-20)13-19(26)12-24-9-8-15-4-1-2-5-17(15)11-24/h1-7,10,14,19,26H,8-9,11-13,21H2

Standard InChI Key:  VHHLKQFSVSDZNK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276294

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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: 349.44

Molecular Weight (Monoisotopic): 349.1903

AlogP: 1.95

#Rotatable Bonds: 5

Polar Surface Area: 80.20

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 2.38

CX LogD: 1.34

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.40

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