ID: ALA508233
Max Phase: Preclinical
Molecular Formula: C14H12O2
Molecular Weight: 212.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C=CC(=O)c2cc3c(cc21)CCCC3
Standard InChI: InChI=1S/C14H12O2/c15-13-5-6-14(16)12-8-10-4-2-1-3-9(10)7-11(12)13/h5-8H,1-4H2
Standard InChI Key: DWXLNXHEUIUNRF-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: 212.25 | Molecular Weight (Monoisotopic): 212.0837 | AlogP: 2.50 | #Rotatable Bonds: 0 |
| Polar Surface Area: 34.14 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.95 | CX LogD: 2.95 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.66 | Np Likeness Score: 0.48 |
| 1. 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] |
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