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ID: ALA545305
Max Phase: Preclinical
Molecular Formula: C21H20ClNO4
Molecular Weight: 349.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCOc1ccc2c3c(oc2c1)C(=O)c1ccccc1C3=O.Cl
Standard InChI: InChI=1S/C21H19NO4.ClH/c1-22(2)10-5-11-25-13-8-9-16-17(12-13)26-21-18(16)19(23)14-6-3-4-7-15(14)20(21)24;/h3-4,6-9,12H,5,10-11H2,1-2H3;1H
Standard InChI Key: WQQDFEHNIMCRKI-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
N592 25 Activities
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Tumor Cell line 551 Activities
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DNA topoisomerase II beta 959 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 349.39 | Molecular Weight (Monoisotopic): 349.1314 | AlogP: 3.54 | #Rotatable Bonds: 5 |
| Polar Surface Area: 59.75 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.26 | CX LogP: 2.92 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: 0.06 |
References
| 1. Cheng CC, Dong Q, Liu DF, Luo YL, Liu LF, Chen AY, Yu C, Savaraj N, Chou TC.. (1993) Design of antineoplastic agents on the basis of the "2-phenylnaphthalene-type" structural pattern. 2. Synthesis and biological activity studies of benzo]b]naphtho[2,3-d]furan-6,11-dione derivatives., 36 (25): [PMID:8258835] [10.1021/jm00077a016] |
Source
Source(1):