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

ID: ALA5269909

Chembl Id: CHEMBL5269909

Max Phase: Preclinical

Molecular Formula: C20H23N9O

Molecular Weight: 405.47

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn(CCCc3cn(Cc4cnc(C)nc4N)nn3)nn2)cc1

Standard InChI:  InChI=1S/C20H23N9O/c1-14-22-10-16(20(21)23-14)11-29-12-17(24-26-29)4-3-9-28-13-19(25-27-28)15-5-7-18(30-2)8-6-15/h5-8,10,12-13H,3-4,9,11H2,1-2H3,(H2,21,22,23)

Standard InChI Key:  JECMMMAOIULARO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5269909

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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: 405.47

Molecular Weight (Monoisotopic): 405.2026

AlogP: 1.91

#Rotatable Bonds: 8

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: 2.00

CX LogD: 1.99

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.47

Np Likeness Score: -1.41

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