GLASDEGIB MALEATE

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Trade Names
Synonyms
Status
Molecule Category Mixture
UNII TH2EV99S4Z

Structure

InChI Key VJCVKWFBWAVYOC-UIXXXISESA-N
Smiles CN1CC[C@@H](NC(=O)Nc2ccc(C#N)cc2)C[C@@H]1c1nc2ccccc2[nH]1.O=C(O)/C=C\C(=O)O
InChI
InChI=1S/C21H22N6O.C4H4O4/c1-27-11-10-16(24-21(28)23-15-8-6-14(13-22)7-9-15)12-19(27)20-25-17-4-2-3-5-18(17)26-20;5-3(6)1-2-4(7)8/h2-9,16,19H,10-12H2,1H3,(H,25,26)(H2,23,24,28);1-2H,(H,5,6)(H,7,8)/b;2-1-/t16-,19-;/m1./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C25H26N6O5
Molecular Weight 490.52
AlogP 3.39
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 96.84
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 28.0

Pharmacology

Mechanism of Action Action Reference
Smoothened homolog antagonist ANTAGONIST FDA

Target Conservation

Protein: Smoothened homolog
Description: Smoothened homolog
Organism : Homo sapiens
Q99835 ENSG00000128602

Cross References

Resources Reference
ChEMBL CHEMBL4297534
FDA SRS TH2EV99S4Z
PubChem 122640033
SureChEMBL SCHEMBL18171548
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