| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5187520
Max Phase: Preclinical
Molecular Formula: C11H12N6OS
Molecular Weight: 276.33
Associated Items:
Representations
Canonical SMILES: Cc1ccc2nnc(C(=O)NNC(N)=S)c(N)c2c1
Standard InChI: InChI=1S/C11H12N6OS/c1-5-2-3-7-6(4-5)8(12)9(15-14-7)10(18)16-17-11(13)19/h2-4H,1H3,(H2,12,14)(H,16,18)(H3,13,17,19)
Standard InChI Key: XJOQCBURRLHLSM-UHFFFAOYSA-N
Associated Targets(Human)
MCF7 (126967 Activities)
MCF-12A (112 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 276.33 | Molecular Weight (Monoisotopic): 276.0793 | AlogP: 0.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 118.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.60 | CX Basic pKa: 4.62 | CX LogP: 0.55 | CX LogD: 0.04 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.43 | Np Likeness Score: -1.73 |
References
| 1. He ZX, Gong YP, Zhang X, Ma LY, Zhao W.. (2021) Pyridazine as a privileged structure: An updated review on anticancer activity of pyridazine containing bioactive molecules., 209 [PMID:33129590] [10.1016/j.ejmech.2020.112946] |
Source
Source(1):