PTD10   Click here for help

GtoPdb Ligand ID: 12687

Compound class: Synthetic organic
Comment: PTD10 is a Bruton's tyrosine kinase PROTAC [1]. It binds to the target protein with a moiety derived from the selective BTK inhibitor fenebrutinib (GDC-0853), and engages the E3 ligase cereblon using a pomalidomide-based constituent. Selective BTK degradation is a novel mechanism that is being investigated as a potential treatment option for B cell malignancies.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 19
Hydrogen bond donors 4
Rotatable bonds 11
Topological polar surface area 219.97
Molecular weight 922
XLogP -0.18
No. Lipinski's rules broken 2
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Canonical SMILES C[C@H]1CN(CCN1C2=CC=C(N=C2)NC3=CC(=CN(C)C3=O)C4=C(CO)C(=NC=C4)N5CCN6C(=CC7=C6CC(C)(C)C7)C5=O)C(=O)CNC8=C9C(=CC=C8)C(=O)N(C%10CCC(=O)NC%10=O)C9=O
Isomeric SMILES O=C1N(C)C=C(C2=CC=NC(N3CCN4C(C3=O)=CC5=C4CC(C)(C)C5)=C2CO)C=C1NC=6C=CC(=CN6)N7CCN(C(CNC8=CC=CC9=C8C(N(C%10CCC(NC%10=O)=O)C9=O)=O)=O)C[C@@H]7C
InChI InChI=1S/C49H51N11O8/c1-27-24-56(41(63)23-51-34-7-5-6-32-42(34)48(68)60(45(32)65)36-9-11-40(62)54-44(36)64)14-15-57(27)30-8-10-39(52-22-30)53-35-18-29(25-55(4)46(35)66)31-12-13-50-43(33(31)26-61)59-17-16-58-37(47(59)67)19-28-20-49(2,3)21-38(28)58/h5-8,10,12-13,18-19,22,25,27,36,51,61H,9,11,14-17,20-21,23-24,26H2,1-4H3,(H,52,53)(H,54,62,64)/t27-,36?/m0/s1
Classification Click here for help
Compound class Synthetic organic
Ligand families/groups PROTACs, molecular glues and other degraders
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GtoPdb PubChem SID 483123235
PubChem CID 156735923
Search Google for chemical match using the InChIKey DGDYTCIJBXSVPQ-XLYAUNJQSA-N
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UniChem Compound Search for chemical match using the InChIKey DGDYTCIJBXSVPQ-XLYAUNJQSA-N
UniChem Connectivity Search for chemical match using the InChIKey DGDYTCIJBXSVPQ-XLYAUNJQSA-N