| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557880
Max Phase: Preclinical
Molecular Formula: C25H27BrN2O
Molecular Weight: 451.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc2c(c1)C1C=CCC1C(c1ccc(Br)cc1)N2)N1CCCCCC1
Standard InChI: InChI=1S/C25H27BrN2O/c26-19-11-8-17(9-12-19)24-21-7-5-6-20(21)22-16-18(10-13-23(22)27-24)25(29)28-14-3-1-2-4-15-28/h5-6,8-13,16,20-21,24,27H,1-4,7,14-15H2
Standard InChI Key: CRXMZSSIDMULFK-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: 451.41 | Molecular Weight (Monoisotopic): 450.1307 | AlogP: 6.29 | #Rotatable Bonds: 2 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.04 | CX LogP: 5.35 | CX LogD: 5.35 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -0.85 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):