5-[1-[(4-Amino-2-methylpyrimidin-5-yl)methyl]-1H-1,2,3-triazol-4-yl]-N-(benzyloxy)pentanamide

ID: ALA5290932

Chembl Id: CHEMBL5290932

Max Phase: Preclinical

Molecular Formula: C13H19N7O2

Molecular Weight: 305.34

Names and Identifiers

Canonical SMILES:  Cc1ncc(Cn2cc(CCCCC(=O)NO)nn2)c(N)n1

Standard InChI:  InChI=1S/C13H19N7O2/c1-9-15-6-10(13(14)16-9)7-20-8-11(17-19-20)4-2-3-5-12(21)18-22/h6,8,22H,2-5,7H2,1H3,(H,18,21)(H2,14,15,16)

Standard InChI Key:  RWVPSSYTYNFGHS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5290932

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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: 305.34

Molecular Weight (Monoisotopic): 305.1600

AlogP: 0.23

#Rotatable Bonds: 7

Polar Surface Area: 131.84

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.91

CX Basic pKa: 5.97

CX LogP: -0.12

CX LogD: -0.14

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.38

Np Likeness Score: -1.21

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