ID: ALA455108
Chembl Id: CHEMBL455108
PubChem CID: 54712148
Max Phase: Preclinical
Molecular Formula: C24H31NO6
Molecular Weight: 429.51
Molecule Type: Small molecule
Associated Items:
Synonyms: Apiosporamide | apiosporamide|CHEMBL455108|MEGxm0_000222|ACon1_001490|CHEBI:206983|BRD-K18997696-001-01-9|3-[(1S,2S,4aR,6S,8aS)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-5-[(1R,2R,5R,6R)-2,5-dihydroxy-7-oxabicyclo[4.1.0]heptan-2-yl]-2-hydroxy-1H-pyridin-4-one
Canonical SMILES: C[C@H]1CC[C@@H]2[C@@H](C(=O)c3c(O)c([C@]4(O)CC[C@@H](O)[C@H]5O[C@H]54)c[nH]c3=O)[C@@H](C)C=C[C@H]2C1
Standard InChI: InChI=1S/C24H31NO6/c1-11-3-6-14-13(9-11)5-4-12(2)17(14)20(28)18-19(27)15(10-25-23(18)29)24(30)8-7-16(26)21-22(24)31-21/h4-5,10-14,16-17,21-22,26,30H,3,6-9H2,1-2H3,(H2,25,27,29)/t11-,12-,13-,14-,16+,17-,21+,22+,24+/m0/s1
Standard InChI Key: YQTIWISENUYMQD-UOIYJLCQSA-N
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| Natural Product: Yes | 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 |
| 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 |
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| Molecular Weight: 429.51 | Molecular Weight (Monoisotopic): 429.2151 | AlogP: 2.25 | #Rotatable Bonds: 3 |
| Polar Surface Area: 123.15 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.85 | CX Basic pKa: ┄ | CX LogP: 1.48 | CX LogD: 1.47 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.33 | Np Likeness Score: 2.49 |
| 1. Alfatafta AA, Gloer JB, Scott JA, Malloch D.. (1994) Apiosporamide, a new antifungal agent from the coprophilous fungus Apiospora montagnei., 57 (12): [PMID:7714537] [10.1021/np50114a012] |
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