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

ID: ALA5271689

Chembl Id: CHEMBL5271689

Max Phase: Preclinical

Molecular Formula: C21H25N9O

Molecular Weight: 419.49

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn(CCCCc3cn(Cc4cnc(C)nc4N)nn3)nn2)cc1

Standard InChI:  InChI=1S/C21H25N9O/c1-15-23-11-17(21(22)24-15)12-30-13-18(25-27-30)5-3-4-10-29-14-20(26-28-29)16-6-8-19(31-2)9-7-16/h6-9,11,13-14H,3-5,10,12H2,1-2H3,(H2,22,23,24)

Standard InChI Key:  AJOLSOLOCKBPGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5271689

   ---

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: 419.49

Molecular Weight (Monoisotopic): 419.2182

AlogP: 2.30

#Rotatable Bonds: 9

Polar Surface Area: 122.45

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.97

CX LogP: 2.42

CX LogD: 2.41

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.32

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