ID: ALA176758
Chembl Id: CHEMBL176758
PubChem CID: 11722562
Max Phase: Preclinical
Molecular Formula: C20H16O3
Molecular Weight: 304.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(c2ccccc2)CCC2=C(O1)c1ccccc1C(=O)C2=O
Standard InChI: InChI=1S/C20H16O3/c1-20(13-7-3-2-4-8-13)12-11-16-18(22)17(21)14-9-5-6-10-15(14)19(16)23-20/h2-10H,11-12H2,1H3
Standard InChI Key: NIQCRSHOBPZURY-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: 304.35 | Molecular Weight (Monoisotopic): 304.1099 | AlogP: 3.89 | #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: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.75 | Np Likeness Score: 1.13 |
| 1. Schaffner-Sabba K, Schmidt-Ruppin KH, Wehrli W, Schuerch AR, Wasley JW.. (1984) beta-Lapachone: synthesis of derivatives and activities in tumor models., 27 (8): [PMID:6205152] [10.1021/jm00374a010] |
| 2. Paulino M, Alvareda EM, Denis PA, Barreiro EJ, Sperandio da Silva GM, Dubin M, Gastellú C, Aguilera S, Tapia O.. (2008) Studies of trypanocidal (inhibitory) power of naphthoquinones: evaluation of quantum chemical molecular descriptors for structure-activity relationships., 43 (10): [PMID:18276039] [10.1016/j.ejmech.2007.12.023] |
| 3. Ferreira SB, Salomão K, de Carvalho da Silva F, Pinto AV, Kaiser CR, Pinto AC, Ferreira VF, de Castro SL.. (2011) Synthesis and anti-Trypanosoma cruzi activity of β-lapachone analogues., 46 (7): [PMID:21450374] [10.1016/j.ejmech.2011.03.012] |
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