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ID: ALA5083484
Max Phase: Preclinical
Molecular Formula: C15H22Cl2N8O
Molecular Weight: 328.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cl.Cl.N=C(N)NCc1ccc(Cn2ncc(CNC(=N)N)cc2=O)cc1
Standard InChI: InChI=1S/C15H20N8O.2ClH/c16-14(17)20-6-10-1-3-11(4-2-10)9-23-13(24)5-12(8-22-23)7-21-15(18)19;;/h1-5,8H,6-7,9H2,(H4,16,17,20)(H4,18,19,21);2*1H
Standard InChI Key: DDIXHELKSZMZBV-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H460 60772 Activities
A2780 11979 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Salmon testes DNA 254 Activities
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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 |
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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: 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: 12.17 | 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):