| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2368467
Max Phase: Preclinical
Molecular Formula: C35H42O9
Molecular Weight: 606.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC1=C(CC=C(C)C)[C@]2(OC(=O)C3=C[C@]4(OC)C[C@H]5C(C)(C)OC(CC=C(C)C)(C4=O)[C@]35O2)C(=O)C2=C1C=CC(C)(C)O2
Standard InChI: InChI=1S/C35H42O9/c1-19(2)11-12-22-25(39-9)21-14-15-30(5,6)41-26(21)27(36)35(22)42-28(37)23-17-32(40-10)18-24-31(7,8)43-33(29(32)38,16-13-20(3)4)34(23,24)44-35/h11,13-15,17,24H,12,16,18H2,1-10H3/t24-,32-,33?,34-,35+/m0/s1
Standard InChI Key: OJOANDFOHUOILN-YUTKUMPGSA-N
Associated Targets(Human)
1A9 618 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 606.71 | Molecular Weight (Monoisotopic): 606.2829 | AlogP: 5.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 106.59 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.30 | Np Likeness Score: 2.67 |
References
| 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] |
Source
Source(1):