Details of the Drug

General Information of Drug (ID: DMVDS8B)

Drug Name
Cyclo(1,12)PenIYDTKGKNVLC-OH
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) 1382.7
Logarithm of the Partition Coefficient (xlogp) -6.2
Rotatable Bond Count (rotbonds) 21
Hydrogen Bond Donor Count (hbonddonor) 19
Hydrogen Bond Acceptor Count (hbondacc) 23
Chemical Identifiers
Formula
C60H99N15O18S2
IUPAC Name
(4S,7R,10S,13R,16S,22S,25R,28S,31R,34S)-37-amino-16,22-bis(4-aminobutyl)-13-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-28-(carboxymethyl)-25-[(1R)-1-hydroxyethyl]-31-[(4-hydroxyphenyl)methyl]-38,38-dimethyl-7-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-10-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
Canonical SMILES
CC[C@H](C)[C@H]1C(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](C(=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](CSSC(C(C(=O)N1)N)(C)C)C(=O)O)CC(C)C)C(C)C)CC(=O)N)CCCCN)CCCCN)[C@@H](C)O)CC(=O)O)CC2=CC=C(C=C2)O
InChI
InChI=1S/C60H99N15O18S2/c1-10-31(6)46-56(89)71-38(24-33-17-19-34(77)20-18-33)52(85)69-40(26-44(80)81)54(87)75-47(32(7)76)57(90)67-35(15-11-13-21-61)49(82)65-27-43(79)66-36(16-12-14-22-62)50(83)68-39(25-42(63)78)53(86)73-45(30(4)5)55(88)70-37(23-29(2)3)51(84)72-41(59(92)93)28-94-95-60(8,9)48(64)58(91)74-46/h17-20,29-32,35-41,45-48,76-77H,10-16,21-28,61-62,64H2,1-9H3,(H2,63,78)(H,65,82)(H,66,79)(H,67,90)(H,68,83)(H,69,85)(H,70,88)(H,71,89)(H,72,84)(H,73,86)(H,74,91)(H,75,87)(H,80,81)(H,92,93)/t31-,32+,35-,36-,37+,38+,39+,40-,41+,45-,46-,47+,48?/m0/s1
InChIKey
PADTZYYZHQSVHY-JPKRNNDPSA-N
Cross-matching ID
PubChem CID
44403758
TTD ID
D06FTK

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 Structure-activity studies of peptides from the "hot-spot" region of human CD2 protein: development of peptides for immunomodulation. J Med Chem. 2005 Oct 6;48(20):6236-49.