| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4525600
Max Phase: Preclinical
Molecular Formula: C18H11BrN2O2S2
Molecular Weight: 431.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1ccccc1COc1ccc(/C=C2/SC(=S)NC2=O)cc1Br
Standard InChI: InChI=1S/C18H11BrN2O2S2/c19-14-7-11(8-16-17(22)21-18(24)25-16)5-6-15(14)23-10-13-4-2-1-3-12(13)9-20/h1-8H,10H2,(H,21,22,24)/b16-8+
Standard InChI Key: CSEJUXAYIHUUCJ-LZYBPNLTSA-N
Associated Targets(Human)
Ectonucleoside triphosphate diphosphohydrolase 5 478 Activities
Associated Targets(non-human)
Uridylate kinase 158 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 431.34 | Molecular Weight (Monoisotopic): 429.9445 | AlogP: 4.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.12 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.93 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 3.10 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.57 | Np Likeness Score: -1.72 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):