ID: ALA4546270
Chembl Id: CHEMBL4546270
PubChem CID: 155553571
Max Phase: Preclinical
Molecular Formula: C14H20O5
Molecular Weight: 268.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(=O)[C@@H]1C[C@H](C(=O)O)[C@@]1(C)CC/C=C(\C)C(=O)O
Standard InChI: InChI=1S/C14H20O5/c1-8(12(16)17)5-4-6-14(3)10(9(2)15)7-11(14)13(18)19/h5,10-11H,4,6-7H2,1-3H3,(H,16,17)(H,18,19)/b8-5+/t10-,11+,14-/m0/s1
Standard InChI Key: UDZRBDXBUYNBCW-NUZNSSQYSA-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 |
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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: 268.31 | Molecular Weight (Monoisotopic): 268.1311 | AlogP: 2.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.67 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.02 | CX Basic pKa: ┄ | CX LogP: 1.99 | CX LogD: -3.81 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: 2.29 |
| 1. Li B, Li L, Peng Z, Liu D, Si L, Wang J, Yuan B, Huang J, Proksch P, Lin W.. (2019) Harzianoic acids A and B, new natural scaffolds with inhibitory effects against hepatitis C virus., 27 (3): [PMID:30606673] [10.1016/j.bmc.2018.12.038] |
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