3-(2-(9-methyl-2-phenyl-5H-chromeno[2,3-d]pyrimidin-4-ylthio)acetamido)benzoic acid

ID: ALA4588628

Chembl Id: CHEMBL4588628

PubChem CID: 20874835

Max Phase: Preclinical

Molecular Formula: C27H21N3O4S

Molecular Weight: 483.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc2c1Oc1nc(-c3ccccc3)nc(SCC(=O)Nc3cccc(C(=O)O)c3)c1C2

Standard InChI:  InChI=1S/C27H21N3O4S/c1-16-7-5-10-18-14-21-25(34-23(16)18)29-24(17-8-3-2-4-9-17)30-26(21)35-15-22(31)28-20-12-6-11-19(13-20)27(32)33/h2-13H,14-15H2,1H3,(H,28,31)(H,32,33)

Standard InChI Key:  XFGJSMZOKNVCKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4588628

   UCK2 Inhibitor-1

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: 483.55

Molecular Weight (Monoisotopic): 483.1253

AlogP: 5.58

#Rotatable Bonds: 6

Polar Surface Area: 101.41

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.99

CX Basic pKa: 3.10

CX LogP: 6.21

CX LogD: 3.38

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.43

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