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ID: ALA94876
Max Phase: Preclinical
Molecular Formula: C19H15NO4
Molecular Weight: 321.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)OCc1cc2c(c3c1CCC3)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C19H15NO4/c20-19(23)24-9-10-8-15-16(12-7-3-6-11(10)12)18(22)14-5-2-1-4-13(14)17(15)21/h1-2,4-5,8H,3,6-7,9H2,(H2,20,23)
Standard InChI Key: ONHBWHLUFGPRGM-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 (67320 Activities)
833K (20 Activities)
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SK-BR-3 (5175 Activities)
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Associated Targets(non-human)
DC3F (23 Activities)
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DC3F/AD-II (6 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: 321.33 | Molecular Weight (Monoisotopic): 321.1001 | AlogP: 2.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 3.27 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: 0.71 |
References
| 1. Kim JY, Su TL, Chou TC, Koehler B, Scarborough A, Ouerfelli O, Watanabe KA.. (1996) Cyclopent[a]anthraquinones as DNA intercalating agents with covalent bond formation potential: synthesis and biological activity., 39 (14): [PMID:8709111] [10.1021/jm950881y] |
Source
Source(1):