| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4445140
Max Phase: Preclinical
Molecular Formula: C24H20F2N2O2S
Molecular Weight: 438.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(Nc1ccccc1F)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(F)cc1)N2
Standard InChI: InChI=1S/C24H20F2N2O2S/c25-16-10-8-15(9-11-16)24-19-5-3-4-18(19)20-14-17(12-13-22(20)27-24)31(29,30)28-23-7-2-1-6-21(23)26/h1-4,6-14,18-19,24,27-28H,5H2/t18-,19+,24-/m1/s1
Standard InChI Key: HEQWCUKWRYJVJE-YDIMBITNSA-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: 438.50 | Molecular Weight (Monoisotopic): 438.1214 | AlogP: 5.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.87 | CX Basic pKa: 1.25 | CX LogP: 4.76 | CX LogD: 4.75 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.46 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):