5-[(4-[2-[4-(4-Fluorophenyl)-1H-1,2,3-triazol-1-yl]ethyl]-1H-1,2,3-triazol-1-yl)methyl]-2-methylpyrimidin-4-amine

ID: ALA5276545

Chembl Id: CHEMBL5276545

Max Phase: Preclinical

Molecular Formula: C18H18FN9

Molecular Weight: 379.40

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cn2cc(CCn3cc(-c4ccc(F)cc4)nn3)nn2)c(N)n1

Standard InChI:  InChI=1S/C18H18FN9/c1-12-21-8-14(18(20)22-12)9-28-10-16(23-25-28)6-7-27-11-17(24-26-27)13-2-4-15(19)5-3-13/h2-5,8,10-11H,6-7,9H2,1H3,(H2,20,21,22)

Standard InChI Key:  LHEJVRDKMCHBSJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5276545

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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: 379.40

Molecular Weight (Monoisotopic): 379.1669

AlogP: 1.65

#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: 2.07

CX LogD: 2.06

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.54

Np Likeness Score: -1.72

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