Eratrectinib
(6R)-15-cyclopropyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
Molecular Identity
Eratrectinib
(6R)-15-cyclopropyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one
PubChem CID: 146271223
2D Structure
Properties
C21H22FN7O
Molecular Formula
407.40
Molecular Weight
g/mol
407.1870
Exact Mass
Da
2
XLogP
Drug-like (Lipinski: < 5)
78.7
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
756
Complexity
SMILES
Canonical SMILES
SMILES: C1CC2C3=C(CCN(NC(=O)C4=C5N=C(N2C1)C=CN5N=C4)C6CC6)N=CC(=C3)FIsomeric SMILES
SMILES: C1C[C@@H]2C3=C(CCN(NC(=O)C4=C5N=C(N2C1)C=CN5N=C4)C6CC6)N=CC(=C3)FSynonyms(14)
Eratrectinib2396516-98-4eratrectinib [INN]UP4C2TYD49orb3136133SCHEMBL21588852GTPL14070VC004VC-004Example 1 [WO2019233461]T211748(18bR)-12-Cyclopropyl-17-fluoro-1,2,3,11,12,13,14,18b-octahydro-10H-5,7-ethenopyrazolo[4,3-d]pyrido[3,2-j]pyrrolo[1,2-h][1,2,6,8]tetraazacyclotridecin-10-one(6R)-15-cyclopropyl-9-fluoro-2,11,15,16,20,21,24-heptazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one10H-5,7-Ethenopyrazolo[4,3-d]pyrido[3,2-j]pyrrolo[1,2-h][1,2,6,8]tetraazacyclotridecin-10-one, 12-cyclopropyl-17-fluoro-1,2,3,11,12,13,14,18b-octahydro-, (18bR)-
Data from PubChem (NCBI)
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Trials and conditions connected to Eratrectinib
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