General Information of Drug (ID: DME2PKB)

Drug Name
D[Lys8(5/6-Flu)]VT
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1323.5
Logarithm of the Partition Coefficient (xlogp) 0
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C62H74N12O17S2
IUPAC Name
(2R)-N-[(2S)-1-(aminomethylamino)-6-[(3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carbonyl)amino]-1-oxohexan-2-yl]-1-[(4S,7R,10R,13R,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-butan-2-yl-16-(4-hydroxyphenyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
Canonical SMILES
CCC(C)[C@@H]1C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](CSSCCC(=O)N[C@H](C(=O)N1)C2=CC=C(C=C2)O)C(=O)N3CCC[C@@H]3C(=O)N[C@@H](CCCCNC(=O)C4=CC5=C(C=C4)C(=O)OC56C7=C(C=C(C=C7)O)OC8=C6C=CC(=C8)O)C(=O)NCN)CC(=O)N)CCC(=O)N
InChI
InChI=1S/C62H74N12O17S2/c1-3-31(2)51-58(86)69-42(19-20-48(64)78)55(83)70-43(28-49(65)79)56(84)71-44(29-93-92-24-21-50(80)72-52(59(87)73-51)32-9-12-34(75)13-10-32)60(88)74-23-6-8-45(74)57(85)68-41(54(82)67-30-63)7-4-5-22-66-53(81)33-11-16-37-40(25-33)62(91-61(37)89)38-17-14-35(76)26-46(38)90-47-27-36(77)15-18-39(47)62/h9-18,25-27,31,41-45,51-52,75-77H,3-8,19-24,28-30,63H2,1-2H3,(H2,64,78)(H2,65,79)(H,66,81)(H,67,82)(H,68,85)(H,69,86)(H,70,83)(H,71,84)(H,72,80)(H,73,87)/t31?,41-,42+,43+,44+,45+,51+,52-/m0/s1
InChIKey
OXFDSXJSRLFTMF-NRQFMKBZSA-N
Cross-matching ID
PubChem CID
44320997
TTD ID
D0M3BJ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Oxytocin receptor (OTR) TTSCIUP OXYR_HUMAN Inhibitor [1]
Vasopressin V1a receptor (V1AR) TT4TFGN V1AR_HUMAN Inhibitor [1]
Vasopressin V1b receptor (V1BR) TTL9MHW V1BR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Vasopressin V1b receptor (V1BR) DTT AVPR1B 5.14E-01 -0.03 -0.15
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and characterization of fluorescent antagonists and agonists for human oxytocin and vasopressin V(1)(a) receptors. J Med Chem. 2002 Jun 6;45(12):2579-88.