ID: ALA4747543

Max Phase: Preclinical

Molecular Formula: C24H25NO8

Molecular Weight: 455.46

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  COc1c(C)c2c(c(OCc3ccc([N+](=O)[O-])cc3)c1C/C=C(\C)CCC(=O)O)C(=O)OC2

Standard InChI:  InChI=1S/C24H25NO8/c1-14(5-11-20(26)27)4-10-18-22(31-3)15(2)19-13-33-24(28)21(19)23(18)32-12-16-6-8-17(9-7-16)25(29)30/h4,6-9H,5,10-13H2,1-3H3,(H,26,27)/b14-4+

Standard InChI Key:  PDEVPYFXXHYVFR-LNKIKWGQSA-N

Associated Targets(Human)

Inosine-5'-monophosphate dehydrogenase 2 1326 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Hepatocyte 2737 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

MIN6 162 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 455.46Molecular Weight (Monoisotopic): 455.1580AlogP: 4.51#Rotatable Bonds: 10
Polar Surface Area: 125.20Molecular Species: ACIDHBA: 7HBD: 1
#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 3.50CX Basic pKa: CX LogP: 4.69CX LogD: 1.31
Aromatic Rings: 2Heavy Atoms: 33QED Weighted: 0.24Np Likeness Score: 0.67

References

1. Plunk MA,Quintana JM,Darden CM,Lawrence MC,Naziruddin B,Kane RR.  (2021)  Design and Catalyzed Activation of Mycophenolic Acid Prodrugs.,  12  (5.0): [PMID:34055230] [10.1021/acsmedchemlett.1c00079]

Source