2-Methyl-5-([4-[3-(4-phenyl-1H-1,2,3-triazol-1-yl)propyl]-1H-1,2,3-triazol-1-yl]methyl)pyrimidin-4-amine

ID: ALA5280190

Chembl Id: CHEMBL5280190

Max Phase: Preclinical

Molecular Formula: C19H21N9

Molecular Weight: 375.44

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cn2cc(CCCn3cc(-c4ccccc4)nn3)nn2)c(N)n1

Standard InChI:  InChI=1S/C19H21N9/c1-14-21-10-16(19(20)22-14)11-28-12-17(23-25-28)8-5-9-27-13-18(24-26-27)15-6-3-2-4-7-15/h2-4,6-7,10,12-13H,5,8-9,11H2,1H3,(H2,20,21,22)

Standard InChI Key:  VHPHMKVNNBBGHV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5280190

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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: 375.44

Molecular Weight (Monoisotopic): 375.1920

AlogP: 1.90

#Rotatable Bonds: 7

Polar Surface Area: 113.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.97

CX LogP: 2.20

CX LogD: 2.18

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.52

References

1. Chan AHY, Ho TCS, Fathoni I, Pope R, Saliba KJ, Leeper FJ..  (2023)  Inhibition of Thiamine Diphosphate-Dependent Enzymes by Triazole-Based Thiamine Analogues.,  14  (5): [PMID:37197459] [10.1021/acsmedchemlett.3c00047]

Source

Source(1):

• Scientific Literature