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

ID: ALA5285063

Chembl Id: CHEMBL5285063

Max Phase: Preclinical

Molecular Formula: C20H22FN9

Molecular Weight: 407.46

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cn2cc(CCCCn3cc(-c4ccc(F)cc4)nn3)nn2)c(N)n1

Standard InChI:  InChI=1S/C20H22FN9/c1-14-23-10-16(20(22)24-14)11-30-12-18(25-27-30)4-2-3-9-29-13-19(26-28-29)15-5-7-17(21)8-6-15/h5-8,10,12-13H,2-4,9,11H2,1H3,(H2,22,23,24)

Standard InChI Key:  KCMJXUZDADDBMY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5285063

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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: 407.46

Molecular Weight (Monoisotopic): 407.1982

AlogP: 2.43

#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: 2.77

CX LogD: 2.75

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -1.62

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