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ID: ALA94680
Max Phase: Preclinical
Molecular Formula: C20H16N2O4
Molecular Weight: 348.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)OCc1cc2c(c3c1C1NC1C3)C(=O)c1ccccc1C2=O
Standard InChI: InChI=1S/C20H16N2O4/c1-21-20(25)26-8-9-6-13-16(12-7-14-17(22-14)15(9)12)19(24)11-5-3-2-4-10(11)18(13)23/h2-6,14,17,22H,7-8H2,1H3,(H,21,25)
Standard InChI Key: NEFOJDBXUULDPX-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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Mus musculus (284745 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
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Properties
| Molecular Weight: 348.36 | Molecular Weight (Monoisotopic): 348.1110 | AlogP: 1.89 | #Rotatable Bonds: 2 |
| Polar Surface Area: 94.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 5.48 | CX LogP: 2.03 | CX LogD: 2.02 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: 0.77 |
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):