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

ID: ALA5287775

Chembl Id: CHEMBL5287775

Max Phase: Preclinical

Molecular Formula: C18H19N9

Molecular Weight: 361.41

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cn2cc(CCn3cc(-c4ccccc4)nn3)nn2)c(N)n1

Standard InChI:  InChI=1S/C18H19N9/c1-13-20-9-15(18(19)21-13)10-27-11-16(22-24-27)7-8-26-12-17(23-25-26)14-5-3-2-4-6-14/h2-6,9,11-12H,7-8,10H2,1H3,(H2,19,20,21)

Standard InChI Key:  RVQXMFAOIZPGFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287775

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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: 361.41

Molecular Weight (Monoisotopic): 361.1763

AlogP: 1.51

#Rotatable Bonds: 6

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: 1.92

CX LogD: 1.91

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.51

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