Details of the Drug

General Information of Drug (ID: DMFUG05)

Drug Name
Cyclo(1,10)EIYDPGDDIK
Synonyms CHEMBL499996
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1146.2
Logarithm of the Partition Coefficient (xlogp) -4.4
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 15
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C51H75N11O19
IUPAC Name
3-[(3S,6S,9S,12S,15S,18S,21S,24R,30S)-15-(4-aminobutyl)-9,18-bis[(2S)-butan-2-yl]-3,21,24-tris(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,17,20,23,26,29-decaoxo-1,4,7,10,13,16,19,22,25,28-decazabicyclo[28.3.0]tritriacontan-12-yl]propanoic acid
Canonical SMILES
CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCC(=O)O)CCCCN)[C@@H](C)CC)CC(=O)O)CC(=O)O)CC(=O)O)CC3=CC=C(C=C3)O
InChI
InChI=1S/C51H75N11O19/c1-5-25(3)41-49(79)56-29(10-7-8-18-52)43(73)55-30(16-17-37(65)66)44(74)60-42(26(4)6-2)50(80)58-31(20-27-12-14-28(63)15-13-27)45(75)59-34(23-40(71)72)51(81)62-19-9-11-35(62)48(78)53-24-36(64)54-32(21-38(67)68)46(76)57-33(22-39(69)70)47(77)61-41/h12-15,25-26,29-35,41-42,63H,5-11,16-24,52H2,1-4H3,(H,53,78)(H,54,64)(H,55,73)(H,56,79)(H,57,76)(H,58,80)(H,59,75)(H,60,74)(H,61,77)(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t25-,26-,29-,30-,31-,32+,33-,34-,35-,41-,42-/m0/s1
InChIKey
JDTPYTFDRAQKHK-ZHDLRRBESA-N
Cross-matching ID
PubChem CID
44571079
TTD ID
D0TL3X

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
T-cell surface antigen CD2 (CD2) TTJDUNO CD2_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Design of beta-hairpin peptides for modulation of cell adhesion by beta-turn constraint. J Med Chem. 2009 Feb 12;52(3):726-36.