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

ID: ALA5265807

Chembl Id: CHEMBL5265807

Max Phase: Preclinical

Molecular Formula: C19H21N9O

Molecular Weight: 391.44

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn(CCc3cn(Cc4cnc(C)nc4N)nn3)nn2)cc1

Standard InChI:  InChI=1S/C19H21N9O/c1-13-21-9-15(19(20)22-13)10-28-11-16(23-25-28)7-8-27-12-18(24-26-27)14-3-5-17(29-2)6-4-14/h3-6,9,11-12H,7-8,10H2,1-2H3,(H2,20,21,22)

Standard InChI Key:  VFJXNLJVIYTGSY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5265807

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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: 391.44

Molecular Weight (Monoisotopic): 391.1869

AlogP: 1.52

#Rotatable Bonds: 7

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: 1.73

CX LogD: 1.71

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.50

Np Likeness Score: -1.40

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