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ID: ALA5280180
Max Phase: Preclinical
Molecular Formula: C22H24N5O8P
Molecular Weight: 517.44
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(CCOCn1cc(CN2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)nn1)OCC
Standard InChI: InChI=1S/C22H24N5O8P/c1-3-34-36(32,35-4-2)9-8-33-14-25-12-16(23-24-25)13-26-21(28)18-7-5-6-15-10-17(27(30)31)11-19(20(15)18)22(26)29/h5-7,10-12H,3-4,8-9,13-14H2,1-2H3
Standard InChI Key: GEGLUZWDTUMOAS-UHFFFAOYSA-N
Associated Targets(Human)
CCRF-CEM 65223 Activities
HeLa 62764 Activities
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HMEC-1 426 Activities
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Associated Targets(non-human)
L1210 27553 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 517.44 | Molecular Weight (Monoisotopic): 517.1362 | AlogP: 3.38 | #Rotatable Bonds: 12 |
| Polar Surface Area: 155.99 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 0.01 | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.11 | Np Likeness Score: -1.17 |
References
| 1. Tomczyk MD, Walczak KZ.. (2018) l,8-Naphthalimide based DNA intercalators and anticancer agents. A systematic review from 2007 to 2017., 159 [PMID:30312931] [10.1016/j.ejmech.2018.09.055] |
Source
Source(1):