ID: ALA462123
Chembl Id: CHEMBL462123
PubChem CID: 15514916
Max Phase: Preclinical
Molecular Formula: C26H40O9
Molecular Weight: 496.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCC[C@@]1(OC(=O)CCC(=O)O)CC[C@]2(CC[C@H](C)[C@@H](CCO)O2)O[C@H]1/C=C/C(C)=C/C(=O)O
Standard InChI: InChI=1S/C26H40O9/c1-4-5-12-25(35-24(32)9-8-22(28)29)14-15-26(13-10-19(3)20(33-26)11-16-27)34-21(25)7-6-18(2)17-23(30)31/h6-7,17,19-21,27H,4-5,8-16H2,1-3H3,(H,28,29)(H,30,31)/b7-6+,18-17+/t19-,20+,21-,25+,26-/m0/s1
Standard InChI Key: HZICJCRVNRYQAH-RBMWKZKYSA-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 |
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| Molecular Weight: 496.60 | Molecular Weight (Monoisotopic): 496.2672 | AlogP: 3.98 | #Rotatable Bonds: 12 |
| Polar Surface Area: 139.59 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.69 | CX Basic pKa: ┄ | CX LogP: 3.55 | CX LogD: -2.77 |
| Aromatic Rings: ┄ | Heavy Atoms: 35 | QED Weighted: 0.21 | Np Likeness Score: 1.64 |
| 1. Shimizu T, Usui T, Fujikura M, Kawatani M, Satoh T, Machida K, Kanoh N, Woo JT, Osada H, Sodeoka M.. (2008) Synthesis and biological activities of reveromycin A and spirofungin A derivatives., 18 (13): [PMID:18519164] [10.1016/j.bmcl.2008.05.054] |
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