ADU-S100   Click here for help

GtoPdb Ligand ID: 10192

Synonyms: dithio-(Rp,Rp)-[cyclic[A(2',5')pA(3',5')p]] | MIW815 | ML RR-S2 CDA [1] | S100
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: ADU-S100 (a.k.a. ML RR-S2 CDA) is a synthetic cyclic dinucleotide STING agonist that is being developed as an immuno-oncology lead by Aduro BioTech and Novartis [1].
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 18
Hydrogen bond donors 5
Rotatable bonds 2
Topological polar surface area 362.89
Molecular weight 690.06
XLogP -2.13
No. Lipinski's rules broken 1
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Canonical SMILES OC1C2COP(=O)(S)OC3C(COP(=S)(OC1C(O2)n1cnc2c1ncnc2N)O)OC(C3O)n1cnc2c1ncnc2N
Isomeric SMILES OC1[C@H]2COP(=O)(S)O[C@@H]3[C@@H](COP(=S)(O[C@H]1[C@@H](O2)n1cnc2c1ncnc2N)O)O[C@H]([C@@H]3O)n1cnc2c1ncnc2N
InChI InChI=1S/C20H24N10O10P2S2/c21-15-9-17(25-3-23-15)29(5-27-9)19-12(32)13-8(38-19)2-36-42(34,44)40-14-11(31)7(1-35-41(33,43)39-13)37-20(14)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,43)(H,34,44)(H2,21,23,25)(H2,22,24,26)/t7-,8-,11?,12-,13-,14-,19-,20-,41?,42?/m1/s1
Classification Click here for help
Compound class Synthetic organic
Synonyms Click here for help
dithio-(Rp,Rp)-[cyclic[A(2',5')pA(3',5')p]] | MIW815 | ML RR-S2 CDA [1] | S100
Database Links Click here for help
CAS Registry No. 1638241-89-0 (source: PubChem)
GtoPdb PubChem SID 381118902
PubChem CID 118989191
Search Google for chemical match using the InChIKey IZJJFUQKKZFVLH-LTKSHMRXSA-N
Search Google for chemicals with the same backbone IZJJFUQKKZFVLH
UniChem Compound Search for chemical match using the InChIKey IZJJFUQKKZFVLH-LTKSHMRXSA-N
UniChem Connectivity Search for chemical match using the InChIKey IZJJFUQKKZFVLH-LTKSHMRXSA-N