| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4450663
Max Phase: Preclinical
Molecular Formula: C19H12BrN3O3
Molecular Weight: 410.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C19H12BrN3O3/c20-12-5-7-13(8-6-12)23-18(25)15(17(24)22-19(23)26)9-11-10-21-16-4-2-1-3-14(11)16/h1-10,21H,(H,22,24,26)/b15-9+
Standard InChI Key: XHDBXRGIKGMDBT-OQLLNIDSSA-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 |
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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: 410.23 | Molecular Weight (Monoisotopic): 409.0062 | AlogP: 3.60 | #Rotatable Bonds: 2 |
| Polar Surface Area: 82.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.71 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 2.79 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.15 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):