Patidegib
N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide
Molecular Identity
Patidegib
N-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamide
PubChem CID: 25027363
Patidegib is a member of piperidines.
2D Structure
Properties
C29H48N2O3S
Molecular Formula
504.80
Molecular Weight
g/mol
504.3386
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
75.8
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
5
H-Bond Acceptors
988
Complexity
SMILES
Canonical SMILES
SMILES: CC1CC2C(C(C3(O2)CCC4C5CCC6CC(CCC6(C5CC4=C(C3)C)C)NS(=O)(=O)C)C)NC1Isomeric SMILES
SMILES: C[C@H]1C[C@@H]2[C@H]([C@H]([C@]3(O2)CC[C@H]4[C@@H]5CC[C@@H]6C[C@@H](CC[C@@]6([C@H]5CC4=C(C3)C)C)NS(=O)(=O)C)C)NC1Synonyms(20)
SARIDEGIB1037210-93-7PatidegibIPI-926IPI 926IP9 FREE BASEFIN-5JT96FPU35XIPI-926 FREE BASEN-[(3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro[1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho[2,1-a]azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridine]-3-yl]methanesulfonamideDTXSID40146032METHANESULFONAMIDE, N-((2S,3R,3'R,3AS,4'AR,6S,6'AR,6'BS,7AR,12'AS,12'BS)-2',3',3A,4,4',4'A,5,5',6,6',6'A,6'B,7,7',7A,8',10',12',12'A,12'B-EICOSAHYDRO-3,6,11',12'B-TETRAMETHYLSPIRO(FURO(3,2-B)PYRIDINE-2(3H),9'(1'H)-NAPHTH(2,1-A)AZULEN)-3'-YL)-patidegibumN-((3R,3'R,3'aS,4aR,6'S,6aR,6bS,7'aR,9S,12aS,12bS)-3',6',11,12b-tetramethylspiro(1,2,3,4,4a,5,6,6a,6b,7,8,10,12,12a-tetradecahydronaphtho(2,1-a)azulene-9,2'-3a,4,5,6,7,7a-hexahydro-3H-furo(3,2-b)pyridine)-3-yl)methanesulfonamideRefChem:170174
Data from PubChem (NCBI)
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