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

ID: ALA4575982

Chembl Id: CHEMBL4575982

PubChem CID: 155564318

Max Phase: Preclinical

Molecular Formula: C28H23N3O5S

Molecular Weight: 513.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc2c1Oc1nc(-c3ccc(C)cc3)nc(SCC(=O)Nc3cccc(C(=O)O)c3)c1C2

Standard InChI:  InChI=1S/C28H23N3O5S/c1-16-9-11-17(12-10-16)25-30-26-21(14-18-5-4-8-22(35-2)24(18)36-26)27(31-25)37-15-23(32)29-20-7-3-6-19(13-20)28(33)34/h3-13H,14-15H2,1-2H3,(H,29,32)(H,33,34)

Standard InChI Key:  MLSKDMIWJGIPFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4575982

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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: 513.58

Molecular Weight (Monoisotopic): 513.1358

AlogP: 5.59

#Rotatable Bonds: 7

Polar Surface Area: 110.64

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.99

CX Basic pKa: 3.11

CX LogP: 6.01

CX LogD: 3.19

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.21

Np Likeness Score: -1.34

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