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

ID: ALA5287293

Chembl Id: CHEMBL5287293

Max Phase: Preclinical

Molecular Formula: C20H23N9

Molecular Weight: 389.47

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cn2cc(CCCCn3cc(-c4ccccc4)nn3)nn2)c(N)n1

Standard InChI:  InChI=1S/C20H23N9/c1-15-22-11-17(20(21)23-15)12-29-13-18(24-26-29)9-5-6-10-28-14-19(25-27-28)16-7-3-2-4-8-16/h2-4,7-8,11,13-14H,5-6,9-10,12H2,1H3,(H2,21,22,23)

Standard InChI Key:  BTOJUBJWZOYTJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5287293

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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: 389.47

Molecular Weight (Monoisotopic): 389.2076

AlogP: 2.29

#Rotatable Bonds: 8

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: 2.62

CX LogD: 2.60

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -1.42

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