2-((5-(4-fluorobenzyl)-7-oxo-2H-[1,2,3]triazolo[4,5-d]pyrimidin-3(7H)-yl)methylthio)-N-(3-methoxyphenyl)acetamide

ID: ALA4574490

Chembl Id: CHEMBL4574490

Max Phase: Preclinical

Molecular Formula: C21H19FN6O3S

Molecular Weight: 454.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=O)CSCn2[nH]nc3c(=O)nc(Cc4ccc(F)cc4)nc2-3)c1

Standard InChI:  InChI=1S/C21H19FN6O3S/c1-31-16-4-2-3-15(10-16)23-18(29)11-32-12-28-20-19(26-27-28)21(30)25-17(24-20)9-13-5-7-14(22)8-6-13/h2-8,10,27H,9,11-12H2,1H3,(H,23,29)

Standard InChI Key:  FBEUVZPMDGJVRC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4574490

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 454.49

Molecular Weight (Monoisotopic): 454.1223

AlogP: 2.53

#Rotatable Bonds: 8

Polar Surface Area: 114.79

Molecular Species: ACID

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.35

CX Basic pKa: ┄

CX LogP: 1.97

CX LogD: 1.37

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.70

References

1. Okesli-Armlovich A, Gupta A, Jimenez M, Auld D, Liu Q, Bassik MC, Khosla C..  (2019)  Discovery of small molecule inhibitors of human uridine-cytidine kinase 2 by high-throughput screening.,  29  (18): [PMID:31420268] [10.1016/j.bmcl.2019.08.010]

Source

Source(1):

• Scientific Literature