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

ID: ALA5291372

Chembl Id: CHEMBL5291372

Max Phase: Preclinical

Molecular Formula: C19H20FN9

Molecular Weight: 393.43

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cn2cc(CCCn3cc(-c4ccc(F)cc4)nn3)nn2)c(N)n1

Standard InChI:  InChI=1S/C19H20FN9/c1-13-22-9-15(19(21)23-13)10-29-11-17(24-26-29)3-2-8-28-12-18(25-27-28)14-4-6-16(20)7-5-14/h4-7,9,11-12H,2-3,8,10H2,1H3,(H2,21,22,23)

Standard InChI Key:  YSPMJLQAXGFIEW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5291372

   ---

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: 393.43

Molecular Weight (Monoisotopic): 393.1826

AlogP: 2.04

#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: 2.35

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.51

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