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ID: ALA5280756
Max Phase: Preclinical
Molecular Formula: C20H27N5O2
Molecular Weight: 369.47
Associated Items:
Representations
Canonical SMILES: CN(C)CCN1C(=O)c2cccc3c(NCCNCCN)ccc(c23)C1=O
Standard InChI: InChI=1S/C20H27N5O2/c1-24(2)12-13-25-19(26)15-5-3-4-14-17(23-11-10-22-9-8-21)7-6-16(18(14)15)20(25)27/h3-7,22-23H,8-13,21H2,1-2H3
Standard InChI Key: ODPAUIRUPLMSBX-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
A549 127892 Activities
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HeLa 62764 Activities
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Associated Targets(non-human)
Calf thymus DNA 4845 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: 369.47 | Molecular Weight (Monoisotopic): 369.2165 | AlogP: 0.96 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.70 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.63 | CX LogP: 0.24 | CX LogD: -3.18 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.05 |
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):