ID: ALA4551631
Chembl Id: CHEMBL4551631
Cas Number: 5416-18-2
PubChem CID: 79441
Max Phase: Preclinical
Molecular Formula: C12H10O3
Molecular Weight: 202.21
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC1=C(C)C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C12H10O3/c1-7-10(13)8-5-3-4-6-9(8)11(14)12(7)15-2/h3-6H,1-2H3
Standard InChI Key: CNZJAOOYWYLTEC-UHFFFAOYSA-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: 202.21 | Molecular Weight (Monoisotopic): 202.0630 | AlogP: 1.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.48 | CX LogD: 1.48 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.70 | Np Likeness Score: 1.24 |
| 1. Schepetkin IA, Karpenko AS, Khlebnikov AI, Shibinska MO, Levandovskiy IA, Kirpotina LN, Danilenko NV, Quinn MT.. (2019) Synthesis, anticancer activity, and molecular modeling of 1,4-naphthoquinones that inhibit MKK7 and Cdc25., 183 [PMID:31563013] [10.1016/j.ejmech.2019.111719] |
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