Details of the Drug

General Information of Drug (ID: DM4ZLTY)

Drug Name
ABBV-2222
Synonyms QVDYQHXNAQHIKH-YMBRHYMPSA-N; ABBV 2222; 1918143-53-9; BCP25130
Indication
Disease Entry ICD 11 Status REF
Cystic fibrosis CA25 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 559.5
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C28H21F4NO7
IUPAC Name
4-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(difluoromethoxy)-3,4-dihydro-2H-chromen-2-yl]benzoic acid
Canonical SMILES
C1CC1(C2=CC3=C(C=C2)OC(O3)(F)F)C(=O)N[C@@H]4C[C@@H](OC5=C4C=CC(=C5)OC(F)F)C6=CC=C(C=C6)C(=O)O
InChI
InChI=1S/C28H21F4NO7/c29-26(30)37-17-6-7-18-19(13-21(38-22(18)12-17)14-1-3-15(4-2-14)24(34)35)33-25(36)27(9-10-27)16-5-8-20-23(11-16)40-28(31,32)39-20/h1-8,11-12,19,21,26H,9-10,13H2,(H,33,36)(H,34,35)/t19-,21-/m1/s1
InChIKey
QVDYQHXNAQHIKH-TZIWHRDSSA-N
Cross-matching ID
PubChem CID
121301049
CAS Number
1918143-53-9
UNII
J0IIT8QSQS
DrugBank ID
DB14894
TTD ID
D01DGZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
cAMP-dependent chloride channel (CFTR) TTRLZHP CFTR_HUMAN Modulator [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Antibodies and venom peptides: new modalities for ion channels. Nat Rev Drug Discov. 2019 May;18(5):339-357.