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TD-004

CAT: 0931-T202103-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-T202103-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2351915-38-1
Bioactivity
TD-004 (HC58-111) is an innovative degrader of anaplastic lymphoma kinase (ALK) fusion proteins, effectively promoting the degradation of ALK proteins. It inhibits the growth of ALK fusion-positive cell lines SU-DHL-1 and H3122, and significantly reduces tumor growth in H3122 xenograft models.
Smiles
N(C1=C(OC(C)C)C=C(C(C)=C1)C2CCN(C(CCCC(N[C@H](C(=O)N3[C@H](C(NCC4=CC=C(C=C4)C5=C(C)N=CS5)=O)C[C@H](O)C3)[C@](C)(C)C)=O)=O)CC2)C=6N=C(NC7=C(S(C(C)C)(=O)=O)C=CC=C7)C(Cl)=CN6
Molecular Formula
C55H70ClN9O8S2
Molecular Weight
1084.78
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

(2S,4S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS Number2351915-38-1
PubChem CID139293101
IUPAC Name(2S,4S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
Molecular FormulaC55H70ClN9O8S2
Molecular Weight1084.8
XLogP8.7
Topological Polar Surface Area262
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Heavy Atom Count75
Formal Charge0
Complexity2000
SMILES
CC1=CC(=C(C=C1C2CCN(CC2)C(=O)CCCC(=O)N[C@H](C(=O)N3C[C@H](C[C@H]3C(=O)NCC4=CC=C(C=C4)C5=C(N=CS5)C)O)C(C)(C)C)OC(C)C)NC6=NC=C(C(=N6)NC7=CC=CC=C7S(=O)(=O)C(C)C)Cl
InChI
InChI=1S/C55H70ClN9O8S2/c1-32(2)73-45-27-40(34(5)25-43(45)61-54-58-29-41(56)51(63-54)60-42-13-10-11-14-46(42)75(71,72)33(3)4)37-21-23-64(24-22-37)48(68)16-12-15-47(67)62-50(55(7,8)9)53(70)65-30-39(66)26-44(65)52(69)57-28-36-17-19-38(20-18-36)49-35(6)59-31-74-49/h10-11,13-14,17-20,25,27,29,31-33,37,39,44,50,66H,12,15-16,21-24,26,28,30H2,1-9H3,(H,57,69)(H,62,67)(H2,58,60,61,63)/t39-,44-,50+/m0/s1
InChIKey
DYEAAIMUSQBHPL-YASBXOJJSA-N
Chemical Structure
2D Structure
2D structure of (2S,4S)-1-[(2S)-2-[[5-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]-5-oxopentanoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CAS: 2351915-38-1
CID: 139293101
Formula: C55H70ClN9O8S2
MW: 1084.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1084.8
XLogP38.7
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count14
Rotatable Bond Count20
Exact Mass1083.4477303
Monoisotopic Mass1083.4477303
Topological Polar Surface Area262 Ų
Heavy Atom Count75
Formal Charge0
Complexity2000
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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