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ID: ALA15275
Max Phase: Preclinical
Molecular Formula: C38H54BrNO11
Molecular Weight: 780.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)/C=C/C[C@H]1O[C@@H](/C(C)=C/c2coc(C[C@]3(O)C[C@H](OC)C[C@H]([C@H](O)/C=C(C)/C=C/[C@@H](C/C=C/Br)OC)O3)n2)[C@H](C)[C@@H](OC(C)=O)[C@H]1C
Standard InChI: InChI=1S/C38H54BrNO11/c1-23(14-15-29(45-6)11-10-16-39)17-31(42)33-19-30(46-7)20-38(44,51-33)21-34-40-28(22-48-34)18-24(2)36-26(4)37(49-27(5)41)25(3)32(50-36)12-9-13-35(43)47-8/h9-10,13-18,22,25-26,29-33,36-37,42,44H,11-12,19-21H2,1-8H3/b13-9+,15-14+,16-10+,23-17+,24-18+/t25-,26-,29+,30+,31+,32+,33+,36-,37-,38-/m0/s1
Standard InChI Key: SFJQDYKSGSLCAO-WBWVZGNISA-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 |
|---|
Properties
| Molecular Weight: 780.75 | Molecular Weight (Monoisotopic): 779.2880 | AlogP: 5.77 | #Rotatable Bonds: 16 |
| Polar Surface Area: 156.01 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 11.50 | CX Basic pKa: | CX LogP: 5.01 | CX LogD: 5.01 |
| Aromatic Rings: 1 | Heavy Atoms: 51 | QED Weighted: 0.12 | Np Likeness Score: 1.79 |
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):