ID: ALA50620
Max Phase: Preclinical
Molecular Formula: C12H10O3
Molecular Weight: 202.21
Molecule Type: Small molecule
Associated Items:
Synonyms (1): 4-Ethoxy-[1,2]Naphthoquinone
Synonyms from Alternative Forms(1):
Canonical SMILES: CCOC1=CC(=O)C(=O)c2ccccc21
Standard InChI: InChI=1S/C12H10O3/c1-2-15-11-7-10(13)12(14)9-6-4-3-5-8(9)11/h3-7H,2H2,1H3
Standard InChI Key: XPXODXIULRDWNT-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: 202.21 | Molecular Weight (Monoisotopic): 202.0630 | AlogP: 1.83 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: 0.63 |
| 1. Urbanek RA, Suchard SJ, Steelman GB, Knappenberger KS, Sygowski LA, Veale CA, Chapdelaine MJ.. (2001) Potent reversible inhibitors of the protein tyrosine phosphatase CD45., 44 (11): [PMID:11356112] [10.1021/jm000447i] |
| 2. Dunn WJ, Wold S.. (1980) Structure-activity analyzed by pattern recognition: the asymmetric case., 23 (6): [PMID:6993681] [10.1021/jm00180a003] |
| 3. Cao S, Murphy BT, Foster C, Lazo JS, Kingston DG.. (2009) Bioactivities of simplified adociaquinone B and naphthoquinone derivatives against Cdc25B, MKP-1, and MKP-3 phosphatases., 17 (6): [PMID:19028102] [10.1016/j.bmc.2008.10.090] |
Source(1):
