ID: ALA3219976
Chembl Id: CHEMBL3219976
PubChem CID: 71498463
Max Phase: Preclinical
Molecular Formula: C19H32O2S
Molecular Weight: 324.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CSC(C)(C)C(=O)O
Standard InChI: InChI=1S/C19H32O2S/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-22-19(5,6)18(20)21/h9,11,13H,7-8,10,12,14H2,1-6H3,(H,20,21)/b16-11+,17-13+
Standard InChI Key: VYVMTMRSNNFHJT-IUBLYSDUSA-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: 324.53 | Molecular Weight (Monoisotopic): 324.2123 | AlogP: 6.00 | #Rotatable Bonds: 10 |
| Polar Surface Area: 37.30 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.62 | CX Basic pKa: ┄ | CX LogP: 5.97 | CX LogD: 3.26 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.50 | Np Likeness Score: 1.16 |
| 1. Majmudar JD, Morrison-Logue A, Song J, Hrycyna CA, Gibbs RA. (2012) Identification of a novel nanomolar inhibitor of hIcmt via a carboxylate replacement approach, 3 (9): [10.1039/C2MD20108A] |
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