ID: ALA318882
Chembl Id: CHEMBL318882
PubChem CID: 44330243
Max Phase: Preclinical
Molecular Formula: C18H18ClNO4S
Molecular Weight: 379.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)c1ccc2c(c1)[C@H](NC(=O)c1ccsc1Cl)[C@@H](O)C(C)(C)O2
Standard InChI: InChI=1S/C18H18ClNO4S/c1-9(21)10-4-5-13-12(8-10)14(15(22)18(2,3)24-13)20-17(23)11-6-7-25-16(11)19/h4-8,14-15,22H,1-3H3,(H,20,23)/t14-,15+/m0/s1
Standard InChI Key: ZFINDMDDTBLULB-LSDHHAIUSA-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 379.87 | Molecular Weight (Monoisotopic): 379.0645 | AlogP: 3.61 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.60 | CX Basic pKa: ┄ | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.80 | Np Likeness Score: 0.05 |
| 1. Chan WN, Evans JM, Hadley MS, Herdon HJ, Jerman JC, Parsons AA, Read SJ, Stean TO, Thompson M, Upton N.. (1999) Identification of (-)-cis-6-acetyl-4S-(3-chloro-4-fluoro-benzoylamino)- 3,4-dihydro-2,2-dimethyl-2H-benzo[b]pyran-3S-ol as a potential antimigraine agent., 9 (2): [PMID:10021946] [10.1016/s0960-894x(98)00728-8] |
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