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

ID: ALA4564613

Chembl Id: CHEMBL4564613

PubChem CID: 135546736

Max Phase: Preclinical

Molecular Formula: C21H19FN6O2S

Molecular Weight: 438.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccccc1NC(=O)CSCn1[nH]nc2c(=O)nc(Cc3ccc(F)cc3)nc1-2

Standard InChI:  InChI=1S/C21H19FN6O2S/c1-13-4-2-3-5-16(13)23-18(29)11-31-12-28-20-19(26-27-28)21(30)25-17(24-20)10-14-6-8-15(22)9-7-14/h2-9,27H,10-12H2,1H3,(H,23,29)

Standard InChI Key:  XIGPSUPPWIULRT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4564613

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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: 438.49

Molecular Weight (Monoisotopic): 438.1274

AlogP: 2.83

#Rotatable Bonds: 7

Polar Surface Area: 105.56

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.35

CX Basic pKa: ┄

CX LogP: 2.64

CX LogD: 2.04

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.75

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