| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4474230
Max Phase: Preclinical
Molecular Formula: C18H13BrN2O3
Molecular Weight: 385.22
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C=CC(Br)=C/C1=C/NNC(=O)c1cc2ccccc2cc1O
Standard InChI: InChI=1S/C18H13BrN2O3/c19-14-5-6-16(22)13(7-14)10-20-21-18(24)15-8-11-3-1-2-4-12(11)9-17(15)23/h1-10,20,23H,(H,21,24)/b13-10-
Standard InChI Key: BNTVTEDLBOBUSF-RAXLEYEMSA-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: 385.22 | Molecular Weight (Monoisotopic): 384.0110 | AlogP: 3.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.88 | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 3.34 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.56 | Np Likeness Score: -0.36 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):