Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5194298
Max Phase: Preclinical
Molecular Formula: C24H31N5O4
Molecular Weight: 453.54
Associated Items:
ID: ALA5194298
Max Phase: Preclinical
Molecular Formula: C24H31N5O4
Molecular Weight: 453.54
Associated Items:
Canonical SMILES: COCCO[C@H]1CC[C@H](NC(=O)c2cc(-n3ccnc3)cc3c(C(=O)N(C)C)c[nH]c23)CC1
Standard InChI: InChI=1S/C24H31N5O4/c1-28(2)24(31)21-14-26-22-19(21)12-17(29-9-8-25-15-29)13-20(22)23(30)27-16-4-6-18(7-5-16)33-11-10-32-3/h8-9,12-16,18,26H,4-7,10-11H2,1-3H3,(H,27,30)/t16-,18-
Standard InChI Key: XSUCSFOUEJWINM-SAABIXHNSA-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: 453.54 | Molecular Weight (Monoisotopic): 453.2376 | AlogP: 2.76 | #Rotatable Bonds: 8 |
Polar Surface Area: 101.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.08 | CX Basic pKa: 6.05 | CX LogP: 1.22 | CX LogD: 1.20 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -1.36 |
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):