ID: ALA1230604
Chembl Id: CHEMBL1230604
PubChem CID: 5326813
Max Phase: Preclinical
Molecular Formula: C23H26N2O5S
Molecular Weight: 442.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(-c2c(S(C)(=O)=O)ccc(C(=O)c3cnn(C(C)(C)C)c3O)c2C)cc1
Standard InChI: InChI=1S/C23H26N2O5S/c1-14-17(21(26)18-13-24-25(22(18)27)23(2,3)4)11-12-19(31(6,28)29)20(14)15-7-9-16(30-5)10-8-15/h7-13,27H,1-6H3
Standard InChI Key: AVFXBZIGDFPGBY-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 442.54 | Molecular Weight (Monoisotopic): 442.1562 | AlogP: 3.96 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.49 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.93 | CX Basic pKa: 1.42 | CX LogP: 4.19 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.60 | Np Likeness Score: -0.93 |
| 1. Yang C, Pflugrath JW, Camper DL, Foster ML, Pernich DJ, Walsh TA.. (2004) Structural basis for herbicidal inhibitor selectivity revealed by comparison of crystal structures of plant and mammalian 4-hydroxyphenylpyruvate dioxygenases., 43 (32): [PMID:15301540] [10.1021/bi049323o] |
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