| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4436905
Max Phase: Preclinical
Molecular Formula: C23H21N7O3S
Molecular Weight: 475.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCCNc1ccc([N+](=O)[O-])cc1)c1ccc(CSc2nnnn2-c2ccccc2)cc1
Standard InChI: InChI=1S/C23H21N7O3S/c31-22(25-15-14-24-19-10-12-21(13-11-19)30(32)33)18-8-6-17(7-9-18)16-34-23-26-27-28-29(23)20-4-2-1-3-5-20/h1-13,24H,14-16H2,(H,25,31)
Standard InChI Key: MSKAJFOSUVZZLS-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 475.53 | Molecular Weight (Monoisotopic): 475.1427 | AlogP: 3.70 | #Rotatable Bonds: 10 |
| Polar Surface Area: 127.87 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.33 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.15 | Np Likeness Score: -2.40 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):