ID: ALA282634
Chembl Id: CHEMBL282634
PubChem CID: 10873291
Max Phase: Preclinical
Molecular Formula: C22H34O5S
Molecular Weight: 410.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCOc1cccc(OCC(=O)CSCCC(=O)O)c1
Standard InChI: InChI=1S/C22H34O5S/c1-2-3-4-5-6-7-8-9-14-26-20-11-10-12-21(16-20)27-17-19(23)18-28-15-13-22(24)25/h10-12,16H,2-9,13-15,17-18H2,1H3,(H,24,25)
Standard InChI Key: HFNBZMDVCUXPEL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 410.58 | Molecular Weight (Monoisotopic): 410.2127 | AlogP: 5.36 | #Rotatable Bonds: 18 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.77 | CX Basic pKa: | CX LogP: 5.68 | CX LogD: 2.41 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -0.40 |
| 1. Connolly S, Bennion C, Botterell S, Croshaw PJ, Hallam C, Hardy K, Hartopp P, Jackson CG, King SJ, Lawrence L, Mete A, Murray D, Robinson DH, Smith GM, Stein L, Walters I, Wells E, Withnall WJ.. (2002) Design and synthesis of a novel and potent series of inhibitors of cytosolic phospholipase A(2) based on a 1,3-disubstituted propan-2-one skeleton., 45 (6): [PMID:11882004] [10.1021/jm011050x] |
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