(2S,4R)-1-((R)-14-acetamido-1-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-13,13-dimethyl-2-oxo-6,9-dioxa-12-thia-3-azapentadecan-15-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
Basic information
- CAS
2098836-50-9- Standard SMILES
CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)SCCOCCOCCNC(=O)C[C@@H]1N=C(c2ccc(Cl)cc2)c2c(sc(C)c2C)-n2c(C)nnc21- InChIKey
ZCEIHPCVOJGWHG-TZPPCSJFSA-N- Molecular formula
- C48H58ClN9O7S3
- Average molar mass
- 1,004.7 g/mol
- Monoisotopic mass
- 1,003.3309864
Names & identifiers
- Preferred name
- (2S,4R)-1-((R)-14-acetamido-1-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-13,13-dimethyl-2-oxo-6,9-dioxa-12-thia-3-azapentadecan-15-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide
- IUPAC
- (2S,4R)-1-[(2R)-2-acetamido-3-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
- English name
- AT6
- Molecular formula
- C48H58ClN9O7S3
- Molecular weight
- 1004.68
Names & synonyms
2098836-50-9AT6(2S,4R)-1-((R)-14-acetamido-1-((S)-4-(4-chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepin-6-yl)-13,13-dimethyl-2-oxo-6,9-dioxa-12-thia-3-azapentadecan-15-oyl)-4-hydroxy-N-(4-(4-methylthiazol-5-yl)benzyl)pyrrolidine-2-carboxamide(2S,4R)-1-[(2R)-2-acetamido-3-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethylsulfanyl]-3-methylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamideC48H58ClN9O7S3AT6?orb1989690CHEMBL4740730EX-A8727AKOS037653402BP-40148DA-61282
Show more names
(2S,4R)-1-[(2R)-3-({2-[2-(2-{2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,?]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamido}ethoxy)ethoxy]ethyl}sulfanyl)-2-acetamido-3-methylbutanoyl]-4-hydroxy-N-{[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl}pyrrolidine-2-carboxamide
HY-112375CS-0045306G17161T13561(2S,4R)-1-[(2R)-2-acetamido-3-[2-[2-[2-[[2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetyl]amino]ethoxy]ethoxy]ethylsulfanyl]-3-methyl-butanoyl]-4-hydroxy-N-[[4-(4-methylthiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Database identifiers
- CAS
2098836-50-9- PubChem CID
- 124201839
- ChEMBL
CHEMBL4740730
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 284 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 20
- Heavy atoms
- 68
- Formal charge
- 0
- Complexity
- 1,740
Physicochemical properties
- Density
- 1.41 · 1.41±0.1 g/cm3(Predicted)
- storage temp.
- -20 °C, · Store at -20°C, protect from light, stored under nitrogen
- solubility
- Soluble in DMSO
- form
- Solid
- pka
- 14.05 · 14.05±0.40(Predicted)
- color
- White to off-white
Chemistry & industry
Applications
UsesAT6 is a PROTAC AT1 analogue, which is a PROTAC connected by ligands for von Hippel-Lindau and BRD4 with highly selectivity to bromodomain (Brd4).
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Compound notes
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