ID: ALA5195818
Chembl Id: CHEMBL5195818
PubChem CID: 168287652
Max Phase: Preclinical
Molecular Formula: C22H27N3O3S
Molecular Weight: 413.54
Associated Items:
Canonical SMILES: COCCO[C@H]1CC[C@H](CNC(=O)c2cc(-c3cncs3)cc3[nH]ccc23)CC1
Standard InChI: InChI=1S/C22H27N3O3S/c1-27-8-9-28-17-4-2-15(3-5-17)12-25-22(26)19-10-16(21-13-23-14-29-21)11-20-18(19)6-7-24-20/h6-7,10-11,13-15,17,24H,2-5,8-9,12H2,1H3,(H,25,26)/t15-,17-
Standard InChI Key: JQCAYMDRPPADKW-JCNLHEQBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 413.54 | Molecular Weight (Monoisotopic): 413.1773 | AlogP: 4.24 | #Rotatable Bonds: 8 |
| Polar Surface Area: 76.24 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.78 | CX LogP: 2.77 | CX LogD: 2.77 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -0.74 |
| 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(1):
