Details of the Drug

General Information of Drug (ID: DM5CBQ9)

Drug Name
Cyclo(1,10)H-EIYDPGDDIK-OH
Synonyms CHEMBL506798
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) 13
Hydrogen Bond Donor Count (hbonddonor) 15
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C51H75N11O19
IUPAC Name
(3S,6S,9S,12S,21S,24S,27S,30S,36S)-12-amino-9,24-bis[(2S)-butan-2-yl]-3,27,30-tris(carboxymethyl)-6-[(4-hydroxyphenyl)methyl]-2,5,8,11,15,23,26,29,32,35-decaoxo-1,4,7,10,16,22,25,28,31,34-decazabicyclo[34.3.0]nonatriacontane-21-carboxylic 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](CCCCNC(=O)CC[C@@H](C(=O)N1)N)C(=O)O)[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(78)58-31(20-27-12-14-28(63)15-13-27)44(73)59-34(23-40(70)71)50(79)62-19-9-11-35(62)47(76)54-24-37(65)55-32(21-38(66)67)45(74)57-33(22-39(68)69)46(75)61-42(26(4)6-2)48(77)56-30(51(80)81)10-7-8-18-53-36(64)17-16-29(52)43(72)60-41/h12-15,25-26,29-35,41-42,63H,5-11,16-24,52H2,1-4H3,(H,53,64)(H,54,76)(H,55,65)(H,56,77)(H,57,74)(H,58,78)(H,59,73)(H,60,72)(H,61,75)(H,66,67)(H,68,69)(H,70,71)(H,80,81)/t25-,26-,29-,30-,31-,32-,33-,34-,35-,41-,42-/m0/s1
InChIKey
NYVKKYBROIXDPN-ZGHCNQEKSA-N
Cross-matching ID
PubChem CID
44571080
TTD ID
D0GD1A

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.