ID: ALA4459598
Chembl Id: CHEMBL4459598
PubChem CID: 10553861
Max Phase: Preclinical
Molecular Formula: C29H38O8
Molecular Weight: 514.62
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC1=C[C@H]2O[C@@H]3C[C@H]4OC(=O)/C=C\C=C\[C@@H]([C@@H](C)O)OCC/C(C)=C/C(=O)OC[C@@]2(CC1)[C@]4(C)[C@]31CO1
Standard InChI: InChI=1S/C29H38O8/c1-18-9-11-28-16-34-26(32)14-19(2)10-12-33-21(20(3)30)7-5-6-8-25(31)37-22-15-24(36-23(28)13-18)29(17-35-29)27(22,28)4/h5-8,13-14,20-24,30H,9-12,15-17H2,1-4H3/b7-5+,8-6-,19-14+/t20-,21+,22-,23-,24-,27-,28-,29+/m1/s1
Standard InChI Key: KEEQQEKLEZRLDS-ZJYSOYOTSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 514.62 | Molecular Weight (Monoisotopic): 514.2567 | AlogP: 3.34 | #Rotatable Bonds: 1 |
| Polar Surface Area: 103.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: ┄ | Heavy Atoms: 37 | QED Weighted: 0.32 | Np Likeness Score: 3.17 |
| 1. Shen L, Ai CZ, Song YC, Wang FW, Jiao RH, Zhang AH, Man HZ, Tan RX.. (2019) Cytotoxic Trichothecene Macrolides Produced by the Endophytic Myrothecium roridum., 82 (6): [PMID:31117520] [10.1021/acs.jnatprod.8b01034] |
| 2. Matsumoto M, Nishiyama M, Maeda H, Tonouchi A, Konno K, Hashimoto M.. (2019) Structure-activity relationships of trichothecenes against COLO201 cells and Cochliobolus miyabeanus: The role of 12-epoxide and macrocyclic moieties., 29 (8): [PMID:30797671] [10.1016/j.bmcl.2019.02.015] |
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