2-(9-methyl-2-p-tolyl-5H-chromeno[2,3-d]pyrimidin-4-ylthio)-N-phenylacetamide

ID: ALA4589970

Chembl Id: CHEMBL4589970

Cas Number: 866726-62-7

PubChem CID: 2136794

Max Phase: Preclinical

Molecular Formula: C27H23N3O2S

Molecular Weight: 453.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc3c(c(SCC(=O)Nc4ccccc4)n2)Cc2cccc(C)c2O3)cc1

Standard InChI:  InChI=1S/C27H23N3O2S/c1-17-11-13-19(14-12-17)25-29-26-22(15-20-8-6-7-18(2)24(20)32-26)27(30-25)33-16-23(31)28-21-9-4-3-5-10-21/h3-14H,15-16H2,1-2H3,(H,28,31)

Standard InChI Key:  NHNHHFZWGQRDGB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4589970

   2-{[9-methyl-2-(4-methylphenyl)-5H-chromeno[2,3-d]pyrimidin-4-yl]sulfanyl}-N-phenylacetamide

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: 453.57

Molecular Weight (Monoisotopic): 453.1511

AlogP: 6.19

#Rotatable Bonds: 5

Polar Surface Area: 64.11

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.65

CX Basic pKa: 3.24

CX LogP: 7.54

CX LogD: 7.54

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.25

Np Likeness Score: -1.58

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