| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5207954
Max Phase: Preclinical
Molecular Formula: C21H26N4O3
Molecular Weight: 382.46
Associated Items:
Representations
Canonical SMILES: COCCO[C@H]1CC[C@H](NC(=O)c2cc(-c3cn[nH]c3)cc3cc[nH]c23)CC1
Standard InChI: InChI=1S/C21H26N4O3/c1-27-8-9-28-18-4-2-17(3-5-18)25-21(26)19-11-15(16-12-23-24-13-16)10-14-6-7-22-20(14)19/h6-7,10-13,17-18,22H,2-5,8-9H2,1H3,(H,23,24)(H,25,26)/t17-,18-
Standard InChI Key: XVXHVBSXUACEGG-IYARVYRRSA-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: 382.46 | Molecular Weight (Monoisotopic): 382.2005 | AlogP: 3.26 | #Rotatable Bonds: 7 |
| Polar Surface Area: 92.03 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.28 | CX LogP: 2.11 | CX LogD: 2.11 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.55 | Np Likeness Score: -0.96 |
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):