| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5084551
Max Phase: Preclinical
Molecular Formula: C15H22Cl2N8O
Molecular Weight: 328.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)NCc1ccc(Cn2nccc(CNC(=N)N)c2=O)cc1
Standard InChI: InChI=1S/C15H20N8O.2ClH/c16-14(17)20-7-10-1-3-11(4-2-10)9-23-13(24)12(5-6-22-23)8-21-15(18)19;;/h1-6H,7-9H2,(H4,16,17,20)(H4,18,19,21);2*1H
Standard InChI Key: WVCNOKXJAKGIOH-UHFFFAOYSA-N
Associated Targets(non-human)
Salmon testes DNA 254 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 328.38 | Molecular Weight (Monoisotopic): 328.1760 | AlogP: -0.74 | #Rotatable Bonds: 6 |
| Polar Surface Area: 158.69 | Molecular Species: BASE | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.18 | CX LogP: -1.14 | CX LogD: -5.96 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.30 | Np Likeness Score: -1.13 |
References
| 1. Costas-Lago MC, Vila N, Rahman A, Besada P, Rozas I, Brea J, Loza MI, González-Romero E, Terán C.. (2022) Novel Pyridazin-3(2H)-one-Based Guanidine Derivatives as Potential DNA Minor Groove Binders with Anticancer Activity., 13 (3.0): [PMID:35300077] [10.1021/acsmedchemlett.1c00633] |
Source
Source(1):