| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4576906
Max Phase: Preclinical
Molecular Formula: C24H21N3O4
Molecular Weight: 415.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cccc(C2C3CC=CC3c3cc([N+](=O)[O-])cc4c3N2CC2CC=CC42)c1
Standard InChI: InChI=1S/C24H21N3O4/c28-26(29)16-6-1-4-14(10-16)23-20-9-3-8-19(20)22-12-17(27(30)31)11-21-18-7-2-5-15(18)13-25(23)24(21)22/h1-4,6-8,10-12,15,18-20,23H,5,9,13H2
Standard InChI Key: CSBBIUMQTYQSLT-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: 415.45 | Molecular Weight (Monoisotopic): 415.1532 | AlogP: 5.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.52 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.26 | CX LogD: 5.26 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -0.28 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):