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

ID: ALA4434988

Chembl Id: CHEMBL4434988

PubChem CID: 135546734

Max Phase: Preclinical

Molecular Formula: C22H21FN6O2S

Molecular Weight: 452.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(NC(=O)CSCn2[nH]nc3c(=O)nc(Cc4ccc(F)cc4)nc2-3)c1

Standard InChI:  InChI=1S/C22H21FN6O2S/c1-13-7-14(2)9-17(8-13)24-19(30)11-32-12-29-21-20(27-28-29)22(31)26-18(25-21)10-15-3-5-16(23)6-4-15/h3-9,28H,10-12H2,1-2H3,(H,24,30)

Standard InChI Key:  IFDWOMAYPWMSHF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4434988

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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: 452.52

Molecular Weight (Monoisotopic): 452.1431

AlogP: 3.14

#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: 3.15

CX LogD: 2.55

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: -1.63

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