| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5196986
Max Phase: Preclinical
Molecular Formula: C22H24N4O3S
Molecular Weight: 424.53
Associated Items:
Representations
Canonical SMILES: COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)cc3[nH]cc(C#N)c23)CC1
Standard InChI: InChI=1S/C22H24N4O3S/c1-28-6-7-29-17-4-2-16(3-5-17)26-22(27)18-8-14(20-12-24-13-30-20)9-19-21(18)15(10-23)11-25-19/h8-9,11-13,16-17,25H,2-7H2,1H3,(H,26,27)/t16-,17-
Standard InChI Key: QGGGRVZEOJMGMP-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: 424.53 | Molecular Weight (Monoisotopic): 424.1569 | AlogP: 3.87 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.03 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 2.78 | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.56 | Np Likeness Score: -0.95 |
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):