| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285566
Max Phase: Preclinical
Molecular Formula: C18H22N8O2
Molecular Weight: 382.43
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCNc1ccc2c3c(cccc13)C(=O)N(CCNC(=N)N)C2=O
Standard InChI: InChI=1S/C18H22N8O2/c19-17(20)24-7-6-23-13-5-4-12-14-10(13)2-1-3-11(14)15(27)26(16(12)28)9-8-25-18(21)22/h1-5,23H,6-9H2,(H4,19,20,24)(H4,21,22,25)
Standard InChI Key: WFUNXNALWINACB-UHFFFAOYSA-N
Associated Targets(non-human)
Calf thymus DNA 4845 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 382.43 | Molecular Weight (Monoisotopic): 382.1866 | AlogP: -0.19 | #Rotatable Bonds: 7 |
| Polar Surface Area: 173.21 | Molecular Species: BASE | HBA: 5 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.07 | CX LogP: -0.88 | CX LogD: -5.70 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.15 | Np Likeness Score: -0.88 |
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):