ITK inhibitor 2
(2S)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
Molecular Identity
ITK inhibitor 2
(2S)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-morpholin-4-ylpropanamide
PubChem CID: 135980528
2D Structure
Properties
C25H33N5O2
Molecular Formula
435.60
Molecular Weight
g/mol
435.2634
Exact Mass
Da
3.6
XLogP
Drug-like (Lipinski: < 5)
77.3
TPSA
Good oral absorption (< 140 A²)
2
H-Bond Donors
4
H-Bond Acceptors
681
Complexity
SMILES
Canonical SMILES
SMILES: CC(C(=O)N(C)C1=CC2=C(C=C1)C=C(N2)C3=NNC4=C3CCC(C4)(C)C)N5CCOCC5Isomeric SMILES
SMILES: C[C@@H](C(=O)N(C)C1=CC2=C(C=C1)C=C(N2)C3=NNC4=C3CCC(C4)(C)C)N5CCOCC5Synonyms(20)
ITK inhibitor 21309784-09-5JTE-051(2S)-N-[2-(6,6-dimethyl-1,4,5,7-tetrahydroindazol-3-yl)-1H-indol-6-yl]-N-methyl-2-morpholin-4-ylpropanamide(S)-N-(2-(6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)-1H-indol-6-yl)-N-methyl-2-morpholinopropanamide(alphaS)-N,alpha-Dimethyl-N-[2-(4,5,6,7-tetrahydro-6,6-dimethyl-1H-indazol-3-yl)-1H-indol-6-yl]-4-morpholineacetamide4-Morpholineacetamide, N,alpha-dimethyl-N-[2-(4,5,6,7-tetrahydro-6,6-dimethyl-1H-indazol-3-yl)-1H-indol-6-yl]-, (alphaS)-P0BJU71YZIorb1709389SCHEMBL9981342SCHEMBL30574474JTE-501ZZZXGCPVQQOASC-INIZCTEOSA-NEX-A7842AKOS040733472
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to ITK inhibitor 2
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