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ID: ALA477755
Max Phase: Preclinical
Molecular Formula: C31H52O4
Molecular Weight: 488.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C)[C@H](CC[C@@H]3[C@@H]([C@@](C)(O)C/C=C/C(C)(C)O)CC[C@]32C)[C@@]1(C)CCC(=O)OC
Standard InChI: InChI=1S/C31H52O4/c1-21(2)22-13-20-30(7)25(28(22,5)18-15-26(32)35-9)12-11-23-24(14-19-29(23,30)6)31(8,34)17-10-16-27(3,4)33/h10,16,22-25,33-34H,1,11-15,17-20H2,2-9H3/b16-10+/t22-,23+,24-,25+,28-,29+,30+,31-/m0/s1
Standard InChI Key: LCXMNWRVOPYUAP-VMKFJFSKSA-N
Associated Targets(Human)
Col2 437 Activities
HUVEC 11049 Activities
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KB 17409 Activities
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LNCaP 8286 Activities
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Lu1 576 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 488.75 | Molecular Weight (Monoisotopic): 488.3866 | AlogP: 6.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.89 | CX LogD: 5.89 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: 2.76 |
References
| 1. Rivero-Cruz JF, Chai HB, Kardono LB, Setyowati FM, Afriatini JJ, Riswan S, Farnsworth NR, Cordell GA, Pezzuto JM, Swanson SM, Kinghorn AD.. (2004) Cytotoxic constituents of the twigs and leaves of Aglaia rubiginosa., 67 (3): [PMID:15043407] [10.1021/np0304417] |
Source
Source(1):