| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4577177
Max Phase: Preclinical
Molecular Formula: C19H14ClN3O4S2
Molecular Weight: 447.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2ccc(/C=C3\SC(=N)N(c4nccs4)C3=O)o2)c(OC)cc1Cl
Standard InChI: InChI=1S/C19H14ClN3O4S2/c1-25-14-9-12(20)15(26-2)8-11(14)13-4-3-10(27-13)7-16-17(24)23(18(21)29-16)19-22-5-6-28-19/h3-9,21H,1-2H3/b16-7-,21-18?
Standard InChI Key: PBJFVBYSAMOWKW-SXQDKWFCSA-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: 447.93 | Molecular Weight (Monoisotopic): 447.0114 | AlogP: 5.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 88.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.55 | Np Likeness Score: -1.58 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):