ID: ALA435867
Chembl Id: CHEMBL435867
PubChem CID: 44386206
Max Phase: Preclinical
Molecular Formula: C23H24O3
Molecular Weight: 348.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(=O)c2ccccc2C2=C1CCC(C13C[C@H]4C[C@@H](C1)C[C@@H](C3)C4)O2
Standard InChI: InChI=1S/C23H24O3/c24-20-16-3-1-2-4-17(16)22-18(21(20)25)5-6-19(26-22)23-10-13-7-14(11-23)9-15(8-13)12-23/h1-4,13-15,19H,5-12H2/t13-,14+,15-,19?,23?
Standard InChI Key: DDTOMICYRQAARK-BXHUVCGYSA-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: 348.44 | Molecular Weight (Monoisotopic): 348.1725 | AlogP: 4.56 | #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: 4.42 | CX LogD: 4.42 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.70 | Np Likeness Score: 1.25 |
| 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] |
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