Lacutoclax
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
Molecular Identity
Lacutoclax
4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide
PubChem CID: 153515493
2D Structure
Properties
C48H55ClN8O7S
Molecular Formula
923.50
Molecular Weight
g/mol
922.3603
Exact Mass
Da
8.8
XLogP
Above Lipinski threshold
186
TPSA
May have limited oral absorption
3
H-Bond Donors
12
H-Bond Acceptors
1790
Complexity
SMILES
Canonical SMILES
SMILES: CC1CN(C2=C(O1)N=C3C(=C2)C=CN3)C4=C(C=CC(=C4)N5CCN(CC5)CC6=C(CC(CC6)(C)C)C7=CC=C(C=C7)Cl)C(=O)NS(=O)(=O)C8=CC(=C(C=C8)NCC9CCOCC9)[N+](=O)[O-]Isomeric SMILES
SMILES: C[C@@H]1CN(C2=C(O1)N=C3C(=C2)C=CN3)C4=C(C=CC(=C4)N5CCN(CC5)CC6=C(CC(CC6)(C)C)C7=CC=C(C=C7)Cl)C(=O)NS(=O)(=O)C8=CC(=C(C=C8)NCC9CCOCC9)[N+](=O)[O-]Synonyms(16)
Lacutoclax2291166-56-6lacutoclax [INN]orb2277623CHEMBL5314523SCHEMBL22127368SCHEMBL30104747PMG5245L91BDBM50636460DA-74871HY-156620CS-0886444T798524-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[(12R)-12-methyl-13-oxa-2,4,10-triazatricyclo[7.4.0.03,7]trideca-1(9),2,5,7-tetraen-10-yl]-N-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]sulfonylbenzamide4-{4-[(4'-chloro-5,5-dimethyl-3,4,5,6-tetrahydro-[1,1'-biphenyl]-2-yl)methyl]piperazin-1-yl}-2-[(3R)-3-methyl-2,3-dihydropyrrolo[3',2':5,6]pyrido[2,3-b][1,4]oxazin-1(6H)-yl]-N-(3-nitro-4-{[(oxan-4-yl)methyl]amino}benzene-1-sulfonyl)benzamide
Data from PubChem (NCBI)
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