ID: ALA1823129
Chembl Id: CHEMBL1823129
Cas Number: 1318240-72-0
PubChem CID: 53493727
Max Phase: Preclinical
Molecular Formula: C20H18O3
Molecular Weight: 306.36
Molecule Type: Small molecule
Associated Items:
Synonyms: nigerapyrone A | nigerapyrone A|CHEBI:69256|CHEMBL1823129|DTXSID801173820|Q27137595|6-(4,6-dimethylbiphenyl-2-yl)-4-methoxy-2H-pyran-2-one|2H-Pyran-2-one, 6-(4,6-dimethyl[1,1'-biphenyl]-2-yl)-4-methoxy-|1318240-72-0
Canonical SMILES: COc1cc(-c2cc(C)cc(C)c2-c2ccccc2)oc(=O)c1
Standard InChI: InChI=1S/C20H18O3/c1-13-9-14(2)20(15-7-5-4-6-8-15)17(10-13)18-11-16(22-3)12-19(21)23-18/h4-12H,1-3H3
Standard InChI Key: PKGPVVFVJPDDHE-UHFFFAOYSA-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 306.36 | Molecular Weight (Monoisotopic): 306.1256 | AlogP: 4.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: 0.34 |
| 1. Liu D, Li XM, Meng L, Li CS, Gao SS, Shang Z, Proksch P, Huang CG, Wang BG.. (2011) Nigerapyrones A-H, α-pyrone derivatives from the marine mangrove-derived endophytic fungus Aspergillus niger MA-132., 74 (8): [PMID:21774474] [10.1021/np200381u] |
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