| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4877204
Max Phase: Preclinical
Molecular Formula: C19H18N6S4
Molecular Weight: 458.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: S=C=Nc1ccc(NC(=S)NCCCNC(=S)Nc2ccc(N=C=S)cc2)cc1
Standard InChI: InChI=1S/C19H18N6S4/c26-12-22-14-2-6-16(7-3-14)24-18(28)20-10-1-11-21-19(29)25-17-8-4-15(5-9-17)23-13-27/h2-9H,1,10-11H2,(H2,20,24,28)(H2,21,25,29)
Standard InChI Key: CRUNCEPLJSSZFD-UHFFFAOYSA-N
Associated Targets(Human)
Pyrimidinergic receptor P2Y6 717 Activities
Associated Targets(non-human)
Pyrimidinergic receptor P2Y6 121 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: 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: 458.66 | Molecular Weight (Monoisotopic): 458.0476 | AlogP: 4.82 | #Rotatable Bonds: 8 |
| Polar Surface Area: 72.84 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: | CX LogP: 5.91 | CX LogD: 5.91 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.25 | Np Likeness Score: -1.04 |
References
| 1. Jung YH, Jain S, Gopinatth V, Phung NB, Gao ZG, Jacobson KA.. (2021) Structure activity relationship of 3-nitro-2-(trifluoromethyl)-2H-chromene derivatives as P2Y6 receptor antagonists., 41 [PMID:33831560] [10.1016/j.bmcl.2021.128008] |
Source
Source(1):