| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4435906
Max Phase: Preclinical
Molecular Formula: C32H25N3O3S2
Molecular Weight: 563.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=S(=O)(c1ccc2ccccc2c1)N(CCc1csc2nc(-c3ccc4ccccc4c3)cn12)Cc1ccco1
Standard InChI: InChI=1S/C32H25N3O3S2/c36-40(37,30-14-13-24-7-2-4-9-26(24)19-30)34(20-29-10-5-17-38-29)16-15-28-22-39-32-33-31(21-35(28)32)27-12-11-23-6-1-3-8-25(23)18-27/h1-14,17-19,21-22H,15-16,20H2
Standard InChI Key: SUWINCJZUREPCY-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: 563.70 | Molecular Weight (Monoisotopic): 563.1337 | AlogP: 7.40 | #Rotatable Bonds: 8 |
| Polar Surface Area: 67.82 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 3.51 | CX LogP: 6.35 | CX LogD: 6.35 |
| Aromatic Rings: 7 | Heavy Atoms: 40 | QED Weighted: 0.19 | Np Likeness Score: -1.71 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):