| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465342
Max Phase: Preclinical
Molecular Formula: C18H14ClN3O7
Molecular Weight: 419.78
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2ccc(/C=C/c3[nH]c(=O)[nH]c(=O)c3[N+](=O)[O-])o2)c(OC)cc1Cl
Standard InChI: InChI=1S/C18H14ClN3O7/c1-27-14-8-11(19)15(28-2)7-10(14)13-6-4-9(29-13)3-5-12-16(22(25)26)17(23)21-18(24)20-12/h3-8H,1-2H3,(H2,20,21,23,24)/b5-3+
Standard InChI Key: OVHKEVPZSOLSIF-HWKANZROSA-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: 419.78 | Molecular Weight (Monoisotopic): 419.0520 | AlogP: 3.07 | #Rotatable Bonds: 6 |
| Polar Surface Area: 140.46 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.96 | CX Basic pKa: | CX LogP: 2.01 | CX LogD: 0.67 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -0.88 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):