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ID: ALA5289540
Max Phase: Preclinical
Molecular Formula: C49H72BrClN4O10
Molecular Weight: 912.59
Associated Items:
Representations
Canonical SMILES: C[C@H]1[C@@H](OCC[N+]2(CCO[C@H]3O[C@@H]4O[C@@]5(C)CC[C@H]6[C@H](C)CC[C@@H]([C@H]3C)[C@@]46OO5)CCN(CCNc3ccnc4cc(Cl)ccc34)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.[Br-]
Standard InChI: InChI=1S/C49H72ClN4O10.BrH/c1-30-7-11-38-32(3)42(57-44-48(38)36(30)13-16-46(5,59-44)61-63-48)55-27-25-54(23-21-53(22-24-54)20-19-52-40-15-18-51-41-29-34(50)9-10-35(40)41)26-28-56-43-33(4)39-12-8-31(2)37-14-17-47(6)60-45(58-43)49(37,39)64-62-47;/h9-10,15,18,29-33,36-39,42-45H,7-8,11-14,16-17,19-28H2,1-6H3,(H,51,52);1H/q+1;/p-1/t30-,31-,32-,33-,36+,37+,38+,39+,42+,43+,44-,45-,46-,47-,48-,49-;/m1./s1
Standard InChI Key: WEEHBFNWKJBTTN-FCKIRLPASA-M
Associated Targets(Human)
MCF7 126967 Activities
TK-10 45540 Activities
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UACC-62 47335 Activities
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Associated Targets(non-human)
CHO 4503 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
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Properties
| Molecular Weight: 912.59 | Molecular Weight (Monoisotopic): 911.4931 | AlogP: 7.88 | #Rotatable Bonds: 12 |
| Polar Surface Area: 120.46 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 1 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: | CX Basic pKa: 7.30 | CX LogP: 4.53 | CX LogD: 4.29 |
| Aromatic Rings: 2 | Heavy Atoms: 64 | QED Weighted: 0.16 | Np Likeness Score: 0.78 |
References
| 1. Gao F, Sun Z, Kong F, Xiao J.. (2020) Artemisinin-derived hybrids and their anticancer activity., 188 [PMID:31945642] [10.1016/j.ejmech.2020.112044] |
Source
Source(1):