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Anilofos ID: ALA2252190
Chembl Id: CHEMBL2252190
PubChem CID: 76308281
Max Phase: Preclinical
Molecular Formula: C14H21ClNO3PS2
Molecular Weight: 381.89
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: COP(=S)(OC)SCC(=O)N(c1ccc(Cl)cc1)C(C)(C)C
Standard InChI: InChI=1S/C14H21ClNO3PS2/c1-14(2,3)16(12-8-6-11(15)7-9-12)13(17)10-22-20(21,18-4)19-5/h6-9H,10H2,1-5H3
Standard InChI Key: KBHFYJIATZJZLP-UHFFFAOYSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 381.89Molecular Weight (Monoisotopic): 381.0389AlogP: 4.72#Rotatable Bonds: 6Polar Surface Area: 38.77Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: 13.37CX Basic pKa: CX LogP: 3.88CX LogD: 3.88Aromatic Rings: 1Heavy Atoms: 22QED Weighted: 0.67Np Likeness Score: -0.46
References 1. Trenkamp S, Martin W, Tietjen K.. (2004) Specific and differential inhibition of very-long-chain fatty acid elongases from Arabidopsis thaliana by different herbicides., 101 (32): [PMID:15277688 ] [10.1073/pnas.0404600101 ]
