| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4559949
Max Phase: Preclinical
Molecular Formula: C30H27N3O5S2
Molecular Weight: 573.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(-c2cn3c(CCN(Cc4ccco4)S(=O)(=O)c4ccc5ccccc5c4)csc3n2)c1
Standard InChI: InChI=1S/C30H27N3O5S2/c1-36-24-10-12-29(37-2)27(17-24)28-19-33-23(20-39-30(33)31-28)13-14-32(18-25-8-5-15-38-25)40(34,35)26-11-9-21-6-3-4-7-22(21)16-26/h3-12,15-17,19-20H,13-14,18H2,1-2H3
Standard InChI Key: CRZWIBNKTGINHK-UHFFFAOYSA-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: 573.70 | Molecular Weight (Monoisotopic): 573.1392 | AlogP: 6.26 | #Rotatable Bonds: 10 |
| Polar Surface Area: 86.28 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.42 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 6 | Heavy Atoms: 40 | QED Weighted: 0.19 | Np Likeness Score: -1.70 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):