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ID: ALA5268628
Max Phase: Preclinical
Molecular Formula: C22H23BrN5O6P
Molecular Weight: 564.33
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(CC(=O)NCn1cc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)nn1)OCC
Standard InChI: InChI=1S/C22H23BrN5O6P/c1-3-33-35(32,34-4-2)12-19(29)24-13-27-10-14(25-26-27)11-28-21(30)16-7-5-6-15-18(23)9-8-17(20(15)16)22(28)31/h5-10H,3-4,11-13H2,1-2H3,(H,24,29)
Standard InChI Key: ZGLHVQVWPSGLBF-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: 564.33 | Molecular Weight (Monoisotopic): 563.0569 | AlogP: 3.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 132.72 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.91 | CX Basic pKa: 0.08 | CX LogP: 1.96 | CX LogD: 1.96 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -1.11 |
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):