| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4560898
Max Phase: Preclinical
Molecular Formula: C19H14BrIN2O3S
Molecular Weight: 557.21
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(N2C(=O)/C(=C/c3cc(Br)cc(I)c3O)C(=O)NC2=S)cc1C
Standard InChI: InChI=1S/C19H14BrIN2O3S/c1-9-3-4-13(5-10(9)2)23-18(26)14(17(25)22-19(23)27)7-11-6-12(20)8-15(21)16(11)24/h3-8,24H,1-2H3,(H,22,25,27)/b14-7+
Standard InChI Key: MLADWLCXBCSSBJ-VGOFMYFVSA-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 |
|---|
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: 557.21 | Molecular Weight (Monoisotopic): 555.8953 | AlogP: 4.21 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.05 | CX Basic pKa: | CX LogP: 5.98 | CX LogD: 5.38 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.25 | Np Likeness Score: -1.54 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):