SID24386314

ID: ALA1592234

Chembl Id: CHEMBL1592234

Cas Number: 866842-71-9

PubChem CID: 2138420

Max Phase: Preclinical

Molecular Formula: C28H23N3O4S

Molecular Weight: 497.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nc3c(c(SCC(=O)Nc4cccc(C(=O)O)c4)n2)Cc2cccc(C)c2O3)cc1

Standard InChI:  InChI=1S/C28H23N3O4S/c1-16-9-11-18(12-10-16)25-30-26-22(14-19-6-3-5-17(2)24(19)35-26)27(31-25)36-15-23(32)29-21-8-4-7-20(13-21)28(33)34/h3-13H,14-15H2,1-2H3,(H,29,32)(H,33,34)

Standard InChI Key:  YCDBRHFPFQVQKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1592234

   3-(2-((9-Methyl-2-(p-tolyl)-5H-chromeno[2,3-d]pyrimidin-4-yl)thio)acetamido)benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 497.58

Molecular Weight (Monoisotopic): 497.1409

AlogP: 5.89

#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: 4.00

CX Basic pKa: 3.15

CX LogP: 6.70

CX LogD: 3.88

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -1.46

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. 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(2):

• Scientific Literature
• PubChem BioAssays