| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5274255
Max Phase: Preclinical
Molecular Formula: C22H32N6O2
Molecular Weight: 412.54
Associated Items:
Representations
Canonical SMILES: CN(C)CCN1C(=O)c2cccc3c(NCCNCCNCCN)ccc(c23)C1=O
Standard InChI: InChI=1S/C22H32N6O2/c1-27(2)14-15-28-21(29)17-5-3-4-16-19(7-6-18(20(16)17)22(28)30)26-13-12-25-11-10-24-9-8-23/h3-7,24-26H,8-15,23H2,1-2H3
Standard InChI Key: PCBQFFFAXYEDAV-UHFFFAOYSA-N
Associated Targets(Human)
HL-60 67320 Activities
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HeLa 62764 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Calf thymus DNA 4845 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 412.54 | Molecular Weight (Monoisotopic): 412.2587 | AlogP: 0.55 | #Rotatable Bonds: 12 |
| Polar Surface Area: 102.73 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.60 | CX LogP: -0.13 | CX LogD: -4.64 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.30 | Np Likeness Score: -0.94 |
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):