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ID: ALA2435068
Max Phase: Preclinical
Molecular Formula: C23H22O7
Molecular Weight: 410.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2O[C@]34CC(c5cccc(OC)c5)OC(=O)C3=C[C@@]2(C)OO4)cc1
Standard InChI: InChI=1S/C23H22O7/c1-22-12-18-21(24)27-19(15-5-4-6-17(11-15)26-3)13-23(18,30-29-22)28-20(22)14-7-9-16(25-2)10-8-14/h4-12,19-20H,13H2,1-3H3/t19?,20?,22-,23+/m1/s1
Standard InChI Key: MVHDSMPUVNIQOV-PHFCHIBXSA-N
Associated Targets(Human)
MV4-11 7307 Activities
PC-3 62116 Activities
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DU-145 51482 Activities
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MKN-74 303 Activities
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MKN-45 2102 Activities
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MKN-28 466 Activities
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MKN-7 272 Activities
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St-4 163 Activities
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ACHN 49357 Activities
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SK-OV-3 52876 Activities
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OVCAR-8 47708 Activities
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OVCAR-5 45555 Activities
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OVCAR-4 44535 Activities
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OVCAR-3 48710 Activities
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LOX IMVI 44321 Activities
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DMS-114 15429 Activities
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DMS-273 14108 Activities
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A549 127892 Activities
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NCI-H460 60772 Activities
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NCI-H522 44358 Activities
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NCI-H226 44470 Activities
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NCI-H23 49055 Activities
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HCT-116 91556 Activities
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HCT-15 51914 Activities
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HT-29 80576 Activities
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KM12 47707 Activities
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HCC 2998 41480 Activities
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SNB-78 14240 Activities
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SNB-75 44215 Activities
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SF-539 44845 Activities
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SF-295 48000 Activities
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SF-268 49410 Activities
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U-251 51189 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 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: 410.42 | Molecular Weight (Monoisotopic): 410.1366 | AlogP: 3.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.51 | CX LogD: 4.51 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: 1.17 |
References
| 1. Hossain MI, Świtalska M, Peng W, Takashima M, Wang N, Kaiser M, Wietrzyk J, Dan S, Yamori T, Inokuchi T.. (2013) Design, synthesis, and in vitro cancer cell growth inhibition evaluation and antimalarial testing of trioxanes installed in cyclic 2-enoate substructures., 69 [PMID:24056020] [10.1016/j.ejmech.2013.08.008] |
Source
Source(1):