Details of the Drug

General Information of Drug (ID: DM4A1TF)

Drug Name
Cyclo(1,11)H-ESIYDPGDDIK-OH
Synonyms CHEMBL525597
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) 1233.3
Logarithm of the Partition Coefficient (xlogp) -5.1
Rotatable Bond Count (rotbonds) 14
Hydrogen Bond Donor Count (hbonddonor) 17
Hydrogen Bond Acceptor Count (hbondacc) 22
Chemical Identifiers
Formula
C54H80N12O21
IUPAC Name
(3S,6S,9S,12S,15S,24S,27S,30S,33S,39S)-15-amino-9,27-bis[(2S)-butan-2-yl]-3,30,33-tris(carboxymethyl)-12-(hydroxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,14,18,26,29,32,35,38-undecaoxo-1,4,7,10,13,19,25,28,31,34,37-undecazabicyclo[37.3.0]dotetracontane-24-carboxylic acid
Canonical SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](CCCCNC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=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)N1)CC(=O)O)CC(=O)O)CC(=O)O)CC3=CC=C(C=C3)O)[C@@H](C)CC)CO)N)C(=O)O
InChI
InChI=1S/C54H80N12O21/c1-5-26(3)43-51(83)59-31(54(86)87)10-7-8-18-56-38(69)17-16-30(55)45(77)63-36(25-67)49(81)65-44(27(4)6-2)52(84)61-32(20-28-12-14-29(68)15-13-28)46(78)62-35(23-42(75)76)53(85)66-19-9-11-37(66)50(82)57-24-39(70)58-33(21-40(71)72)47(79)60-34(22-41(73)74)48(80)64-43/h12-15,26-27,30-37,43-44,67-68H,5-11,16-25,55H2,1-4H3,(H,56,69)(H,57,82)(H,58,70)(H,59,83)(H,60,79)(H,61,84)(H,62,78)(H,63,77)(H,64,80)(H,65,81)(H,71,72)(H,73,74)(H,75,76)(H,86,87)/t26-,27-,30-,31-,32-,33-,34-,35-,36-,37-,43-,44-/m0/s1
InChIKey
QVRGILAZQGYCSV-ZGJOQXBESA-N
Cross-matching ID
PubChem CID
44571078
TTD ID
D0GC3E

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.