| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4569414
Max Phase: Preclinical
Molecular Formula: C24H21Cl2N3O2
Molecular Weight: 454.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCl)N(CC(=O)N1c2ccccc2-n2cccc2C1c1ccc(Cl)cc1)C1CC1
Standard InChI: InChI=1S/C24H21Cl2N3O2/c25-14-22(30)28(18-11-12-18)15-23(31)29-20-5-2-1-4-19(20)27-13-3-6-21(27)24(29)16-7-9-17(26)10-8-16/h1-10,13,18,24H,11-12,14-15H2
Standard InChI Key: PUOCXCCDBHUKQD-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: 454.36 | Molecular Weight (Monoisotopic): 453.1011 | AlogP: 4.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.55 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.35 |
References
| 1. (2012) Entpd5 inhibitors, |
Source
Source(1):