ID: ALA2368465
Max Phase: Preclinical
Molecular Formula: C34H40O9
Molecular Weight: 592.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CO[C@@]12C=C3C(=O)O[C@]4(O[C@]35[C@@H](C1)C(C)(C)OC5(CC=C(C)C)C2=O)C(=O)C1=C(C=CC(C)(C)O1)C(=O)C4CC=C(C)C
Standard InChI: InChI=1S/C34H40O9/c1-18(2)10-11-21-24(35)20-13-14-29(5,6)40-25(20)26(36)34(21)41-27(37)22-16-31(39-9)17-23-30(7,8)42-32(28(31)38,15-12-19(3)4)33(22,23)43-34/h10,12-14,16,21,23H,11,15,17H2,1-9H3/t21?,23-,31-,32?,33-,34+/m0/s1
Standard InChI Key: HPXYRFJVBIOJKL-XVUCNPDJSA-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: 592.69 | Molecular Weight (Monoisotopic): 592.2672 | AlogP: 4.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 114.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.84 | CX LogD: 5.84 |
| Aromatic Rings: 0 | Heavy Atoms: 43 | QED Weighted: 0.33 | Np Likeness Score: 2.77 |
| 1. Nicolaou KC.. (2005) Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry., 48 (18): [PMID:16134928] [10.1021/jm050524f] |
| 2. Nicolaou KC.. (2005) Joys of molecules. 2. Endeavors in chemical biology and medicinal chemistry., 48 (18): [PMID:16134928] [10.1021/jm050524f] |
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