| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5205105
Max Phase: Preclinical
Molecular Formula: C22H28N4O3S
Molecular Weight: 428.56
Associated Items:
Representations
Canonical SMILES: CCn1ccc2c(C(=O)N[C@H]3CC[C@H](OCCOC)CC3)cc(-c3cncs3)nc21
Standard InChI: InChI=1S/C22H28N4O3S/c1-3-26-9-8-17-18(12-19(25-21(17)26)20-13-23-14-30-20)22(27)24-15-4-6-16(7-5-15)29-11-10-28-2/h8-9,12-16H,3-7,10-11H2,1-2H3,(H,24,27)/t15-,16-
Standard InChI Key: ILCHEDRZSULZJJ-WKILWMFISA-N
Associated Targets(Human)
Lymphocyte differentiation antigen CD38 364 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 428.56 | Molecular Weight (Monoisotopic): 428.1882 | AlogP: 3.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 78.27 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.21 | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.34 |
References
| 1. Lagu B, Wu X, Kulkarni S, Paul R, Becherer JD, Olson L, Ravani S, Chatzianastasiou A, Papapetropoulos A, Andrzejewski S.. (2022) Orally Bioavailable Enzymatic Inhibitor of CD38, MK-0159, Protects against Ischemia/Reperfusion Injury in the Murine Heart., 65 (13.0): [PMID:35762533] [10.1021/acs.jmedchem.2c00688] |
Source
Source(1):