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(E)-2-(2-(2-(5-cyano-6-oxo-2-thioxo-1,2,3,6-tetrahydropyrimidin-4-yl)vinyl)phenoxy)acetic acid
ID: ALA4466867
Chembl Id: CHEMBL4466867
PubChem CID: 134433753
Max Phase: Preclinical
Molecular Formula: C15H11N3O4S
Molecular Weight: 329.34
Molecule Type: Unknown
Associated Items:
Names and Identifiers
Canonical SMILES: N#Cc1c(/C=C/c2ccccc2OCC(=O)O)[nH]c(=S)[nH]c1=O
Standard InChI: InChI=1S/C15H11N3O4S/c16-7-10-11(17-15(23)18-14(10)21)6-5-9-3-1-2-4-12(9)22-8-13(19)20/h1-6H,8H2,(H,19,20)(H2,17,18,21,23)/b6-5+
Standard InChI Key: JBPHSRSVCODBQO-AATRIKPKSA-N
Associated Targets(Human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 329.34 | Molecular Weight (Monoisotopic): 329.0470 | AlogP: 1.94 | #Rotatable Bonds: 5 |
Polar Surface Area: 118.97 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 3.33 | CX Basic pKa: ┄ | CX LogP: 1.35 | CX LogD: -2.24 |
Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.72 | Np Likeness Score: -1.13 |
References
1. (2018) Inhibitors of alpha-amino-beta-carboxymuconic acid semialdehyde decarboxylase, |