ID: ALA3134420
Chembl Id: CHEMBL3134420
PubChem CID: 54210863
Max Phase: Preclinical
Molecular Formula: C14H10O7
Molecular Weight: 290.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(OC(=O)c2ccc(O)cc2O)cc1O
Standard InChI: InChI=1S/C14H10O7/c15-7-1-3-10(11(16)5-7)14(20)21-8-2-4-9(13(18)19)12(17)6-8/h1-6,15-17H,(H,18,19)
Standard InChI Key: PVVXWFDTTCESJX-UHFFFAOYSA-N
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| Natural Product: No | 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: 290.23 | Molecular Weight (Monoisotopic): 290.0427 | AlogP: 1.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 124.29 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.95 | CX Basic pKa: ┄ | CX LogP: 3.68 | CX LogD: 0.17 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.50 | Np Likeness Score: 0.31 |
| 1. Lin H, Annamalai T, Bansod P, Tse-Dinh YC, Sun D.. (2013) Synthesis and antibacterial evaluation of anziaic acid and analogues as topoisomerase I inhibitors., 4 (12): [PMID:24363888] [10.1039/c3md00238a] |
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