| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192931
Max Phase: Preclinical
Molecular Formula: C21H24FN3O3S
Molecular Weight: 417.51
Associated Items:
Representations
Canonical SMILES: COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cncs3)c(F)c3[nH]ccc23)CC1
Standard InChI: InChI=1S/C21H24FN3O3S/c1-27-8-9-28-14-4-2-13(3-5-14)25-21(26)16-10-17(18-11-23-12-29-18)19(22)20-15(16)6-7-24-20/h6-7,10-14,24H,2-5,8-9H2,1H3,(H,25,26)/t13-,14-
Standard InChI Key: DAFDWROROCBUNJ-HDJSIYSDSA-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: 417.51 | Molecular Weight (Monoisotopic): 417.1522 | AlogP: 4.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 76.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.17 | CX Basic pKa: 2.46 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.57 | Np Likeness Score: -0.89 |
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):