Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5197813
Max Phase: Preclinical
Molecular Formula: C22H27N5O4
Molecular Weight: 425.49
Associated Items:
ID: ALA5197813
Max Phase: Preclinical
Molecular Formula: C22H27N5O4
Molecular Weight: 425.49
Associated Items:
Canonical SMILES: COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(C(N)=O)c[nH]c23)CC1
Standard InChI: InChI=1S/C22H27N5O4/c1-30-8-9-31-16-4-2-14(3-5-16)26-22(29)18-11-15(27-7-6-24-13-27)10-17-19(21(23)28)12-25-20(17)18/h6-7,10-14,16,25H,2-5,8-9H2,1H3,(H2,23,28)(H,26,29)/t14-,16-
Standard InChI Key: ZJHQNDGDNTWUDP-KOMQPUFPSA-N
Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 425.49 | Molecular Weight (Monoisotopic): 425.2063 | AlogP: 2.16 | #Rotatable Bonds: 8 |
Polar Surface Area: 124.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 12.16 | CX Basic pKa: 6.05 | CX LogP: 0.77 | CX LogD: 0.75 |
Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.13 |
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):