ID: ALA4544860
Chembl Id: CHEMBL4544860
PubChem CID: 11849815
Max Phase: Preclinical
Molecular Formula: C29H38O11
Molecular Weight: 562.61
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C[C@]12[C@H]3C[C@H]4O[C@@H]5[C@H](C[C@]41O)[C@@](C)(O)CC[C@@]52COC(=O)/C=C1\CCO[C@@](C(=O)CO)(CC/C=C\C(=O)O3)[C@@H]1O
Standard InChI: InChI=1S/C29H38O11/c1-25(35)8-9-27-15-37-22(33)11-16-6-10-38-28(23(16)34,18(31)14-30)7-4-3-5-21(32)39-19-12-20-29(36,26(19,27)2)13-17(25)24(27)40-20/h3,5,11,17,19-20,23-24,30,34-36H,4,6-10,12-15H2,1-2H3/b5-3-,16-11+/t17-,19+,20+,23+,24+,25-,26+,27+,28+,29-/m0/s1
Standard InChI Key: AXFKYKUPJMVMJF-RQNWORSKSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 562.61 | Molecular Weight (Monoisotopic): 562.2414 | AlogP: 0.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 169.05 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.89 | CX Basic pKa: ┄ | CX LogP: -0.11 | CX LogD: -0.11 |
| Aromatic Rings: ┄ | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: 2.98 |
| 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] |
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