ID: ALA4435345
Chembl Id: CHEMBL4435345
PubChem CID: 71517840
Max Phase: Preclinical
Molecular Formula: C24H30O7
Molecular Weight: 430.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)O/C=C1\CCC/C(C=O)=C\C[C@@H]2C(C(=O)CC=C(C)C)=CO[C@H](OC(C)=O)[C@@H]12
Standard InChI: InChI=1S/C24H30O7/c1-15(2)8-11-22(28)21-14-30-24(31-17(4)27)23-19(13-29-16(3)26)7-5-6-18(12-25)9-10-20(21)23/h8-9,12-14,20,23-24H,5-7,10-11H2,1-4H3/b18-9+,19-13+/t20-,23+,24-/m1/s1
Standard InChI Key: MUXFWFVUPRRJJA-FWCREMEASA-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: 430.50 | Molecular Weight (Monoisotopic): 430.1992 | AlogP: 4.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.97 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: 2.51 |
| 1. Fumiyama H, Sadayuki T, Osada Y, Goto Y, Nakao Y, Hosokawa S.. (2016) Synthesis and antileishmanial activity of the core structure of cristaxenicin A., 26 (17): [PMID:27476143] [10.1016/j.bmcl.2016.06.061] |
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