Details of the Drug

General Information of Drug (ID: DM5VP0F)

Drug Name
Saphris
Synonyms
Asenapine maleate; Saphris; Asenapine (maleate); Org 5222; Sycrest; Org-5222; Asenapine maleate [USAN]; C17H16ClNO.C4H4O4; Asenapine/; Saphris (TN); EINECS 288-064-8; Org 5222 maleate; trans-5-Chloro-2,3,3a,12b-tetrahydro-2-methyl-1H-dibenz(2,3:6,7)oxepino(4,5-c)pyrrole maleate; (S,S)-Asenapine Maleate; SCHEMBL175228; Asenapine maleate (JAN/USAN); CHEBI:71248; GMDCDXMAFMEDAG-CHHFXETESA-N; ABP000604; s1283; MFCD00900588; Asenapine maleate, >=98% (HPLC); AKOS015951084; SCH-900274; MK-8274; CS-0859; HY-11100; AC-24116
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 401.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 2
Hydrogen Bond Donor Count 2
Hydrogen Bond Acceptor Count 6
Chemical Identifiers
Formula
C21H20ClNO5
IUPAC Name
(Z)-but-2-enedioic acid;(2S,6S)-9-chloro-4-methyl-13-oxa-4-azatetracyclo[12.4.0.02,6.07,12]octadeca-1(18),7(12),8,10,14,16-hexaene
Canonical SMILES
CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24.C(=CC(=O)O)C(=O)O
InChI
InChI=1S/C17H16ClNO.C4H4O4/c1-19-9-14-12-4-2-3-5-16(12)20-17-7-6-11(18)8-13(17)15(14)10-19;5-3(6)1-2-4(7)8/h2-8,14-15H,9-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-/t14-,15-;/m1./s1
InChIKey
GMDCDXMAFMEDAG-CHHFXETESA-N
Cross-matching ID
PubChem CID
6917875
ChEBI ID
CHEBI:71248
CAS Number
85650-56-2
VARIDT ID
DR01717

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 1A2 (CYP1A2) OTLLBX48 CP1A2_HUMAN Gene/Protein Processing [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.
2 Asenapine and iloperidone decrease the expression of major cytochrome P450 enzymes CYP1A2 and CYP3A4 in human hepatocytes. A significance for drug-drug interactions during combined therapy. Toxicol Appl Pharmacol. 2020 Nov 1;406:115239. doi: 10.1016/j.taap.2020.115239. Epub 2020 Sep 14.