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

ID: ALA5279471

Chembl Id: CHEMBL5279471

Max Phase: Preclinical

Molecular Formula: C25H31N5O2

Molecular Weight: 433.56

Names and Identifiers

Canonical SMILES:  OC(CN1CCc2ccccc2C1)Cn1cc(-c2cccc(NC3CCOCC3)c2)nn1

Standard InChI:  InChI=1S/C25H31N5O2/c31-24(16-29-11-8-19-4-1-2-5-21(19)15-29)17-30-18-25(27-28-30)20-6-3-7-23(14-20)26-22-9-12-32-13-10-22/h1-7,14,18,22,24,26,31H,8-13,15-17H2

Standard InChI Key:  ZFLLPKLPZNALGX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279471

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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: 433.56

Molecular Weight (Monoisotopic): 433.2478

AlogP: 2.96

#Rotatable Bonds: 7

Polar Surface Area: 75.44

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.39

CX LogP: 2.64

CX LogD: 1.61

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.60

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