| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4556653
Max Phase: Preclinical
Molecular Formula: C28H25N5O2S
Molecular Weight: 495.61
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CSc1nc2c([nH]c3ccccc32)c(=O)n1-c1ccccc1)N1CCN(c2ccccc2)CC1
Standard InChI: InChI=1S/C28H25N5O2S/c34-24(32-17-15-31(16-18-32)20-9-3-1-4-10-20)19-36-28-30-25-22-13-7-8-14-23(22)29-26(25)27(35)33(28)21-11-5-2-6-12-21/h1-14,29H,15-19H2
Standard InChI Key: WOVORCLTHQFVFU-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: 495.61 | Molecular Weight (Monoisotopic): 495.1729 | AlogP: 4.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.23 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.34 | CX Basic pKa: 3.44 | CX LogP: 4.59 | CX LogD: 4.59 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -1.56 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):