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ID: ALA278228
Max Phase: Preclinical
Molecular Formula: C20H31BrO7
Molecular Weight: 463.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C[C@]1(O)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O1
Standard InChI: InChI=1S/C20H31BrO7/c1-14(7-8-15(25-2)6-5-9-21)10-17(22)18-11-16(26-3)12-20(24,28-18)13-19(23)27-4/h5,7-10,15-18,22,24H,6,11-13H2,1-4H3/b8-7+,9-5+,14-10+/t15-,16-,17-,18-,20+/m1/s1
Standard InChI Key: LZVIIFZELQIKJA-OTZMNSOASA-N
Associated Targets(Human)
NALM-6 592 Activities
BT-20 503 Activities
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U373 MG 658 Activities
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Associated Targets(non-human)
Candida albicans 78123 Activities
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Saccharomyces pastorianus 26 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: 463.37 | Molecular Weight (Monoisotopic): 462.1253 | AlogP: 2.61 | #Rotatable Bonds: 10 |
| Polar Surface Area: 94.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.27 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.38 | Np Likeness Score: 2.00 |
References
| 1. Uckun FM, Forsyth CJ.. (2001) Anticancer activity of synthetic analogues of the phorboxazoles., 11 (9): [PMID:11354372] [10.1016/s0960-894x(01)00191-3] |
Source
Source(1):