| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191920
Max Phase: Preclinical
Molecular Formula: C22H27N3O3S
Molecular Weight: 413.54
Associated Items:
Representations
Canonical SMILES: COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3c2ccn3C)CC1
Standard InChI: InChI=1S/C22H27N3O3S/c1-25-8-7-18-19(11-15(12-20(18)25)21-13-23-14-29-21)22(26)24-16-3-5-17(6-4-16)28-10-9-27-2/h7-8,11-14,16-17H,3-6,9-10H2,1-2H3,(H,24,26)/t16-,17-
Standard InChI Key: CYNRVUUNFXQFNV-QAQDUYKDSA-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: 413.54 | Molecular Weight (Monoisotopic): 413.1773 | AlogP: 4.01 | #Rotatable Bonds: 7 |
| Polar Surface Area: 65.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.78 | CX LogP: 2.68 | CX LogD: 2.68 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.59 | Np Likeness Score: -1.02 |
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):