| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4449033
Max Phase: Preclinical
Molecular Formula: C19H11N5O7
Molecular Weight: 421.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(Nc1c[nH]c(=O)[nH]c1=O)c1cccc(N2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)c1
Standard InChI: InChI=1S/C19H11N5O7/c25-15(21-14-8-20-19(29)22-16(14)26)9-2-1-3-10(6-9)23-17(27)12-5-4-11(24(30)31)7-13(12)18(23)28/h1-8H,(H,21,25)(H2,20,22,26,29)
Standard InChI Key: HZHLYIAIWVWMDB-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: 421.33 | Molecular Weight (Monoisotopic): 421.0658 | AlogP: 1.02 | #Rotatable Bonds: 4 |
| Polar Surface Area: 175.34 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.04 | CX Basic pKa: | CX LogP: 0.48 | CX LogD: 0.39 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -1.68 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):