ID: ALA3792506
Chembl Id: CHEMBL3792506
PubChem CID: 127031491
Max Phase: Preclinical
Molecular Formula: C15H10O4
Molecular Weight: 254.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC1=Cc2ccc3cc(O)ccc3c2C(=O)C1=O
Standard InChI: InChI=1S/C15H10O4/c1-19-12-7-9-3-2-8-6-10(16)4-5-11(8)13(9)15(18)14(12)17/h2-7,16H,1H3
Standard InChI Key: VZPMYQJFQLZIJK-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: 254.24 | Molecular Weight (Monoisotopic): 254.0579 | AlogP: 2.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.37 | CX Basic pKa: ┄ | CX LogP: 2.49 | CX LogD: 2.48 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.79 | Np Likeness Score: 1.64 |
| 1. Sun A, Liu J, Pang S, Lin J, Xu R.. (2016) Two novel phenanthraquinones with anti-cancer activity isolated from Bletilla striata., 26 (9): [PMID:26995526] [10.1016/j.bmcl.2016.01.076] |
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