ID: ALA4446488
Chembl Id: CHEMBL4446488
PubChem CID: 155518622
Max Phase: Preclinical
Molecular Formula: C15H22O7
Molecular Weight: 314.33
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C/C(=C\CC[C@]1(C)[C@@H](C(=O)O)C[C@H]1[C@](C)(O)C(=O)O)C(=O)O
Standard InChI: InChI=1S/C15H22O7/c1-8(11(16)17)5-4-6-14(2)9(12(18)19)7-10(14)15(3,22)13(20)21/h5,9-10,22H,4,6-7H2,1-3H3,(H,16,17)(H,18,19)(H,20,21)/b8-5+/t9-,10-,14-,15+/m1/s1
Standard InChI Key: QYTRYTIHFJMWRS-FQBVHBCQSA-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: 314.33 | Molecular Weight (Monoisotopic): 314.1366 | AlogP: 1.36 | #Rotatable Bonds: 7 |
| Polar Surface Area: 132.13 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.45 | CX Basic pKa: ┄ | CX LogP: 1.49 | CX LogD: -7.73 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: 2.11 |
| 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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