Details of the Drug

General Information of Drug (ID: DM81AWU)

Drug Name
Pen(Acm)AQFRKEKETFC(Acm)-OH
Synonyms CHEMBL412929
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) 1487.7
Logarithm of the Partition Coefficient (xlogp) -11.4
Rotatable Bond Count (rotbonds) 27
Hydrogen Bond Donor Count (hbonddonor) 21
Hydrogen Bond Acceptor Count (hbondacc) 25
Chemical Identifiers
Formula
C64H98N18O19S2
IUPAC Name
(4R,7S,10R,13S,16R,19S,22R,25S,28R,31S,34R,37S)-37-amino-16,22-bis(4-aminobutyl)-31-(3-amino-3-oxopropyl)-7,28-dibenzyl-13,19-bis(2-carboxyethyl)-25-[3-(diaminomethylideneamino)propyl]-10-[(1R)-1-hydroxyethyl]-34-methyl-6,9,12,15,18,21,24,27,30,33,36-undecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35-undecazacyclooctatriacontane-4-carboxylic acid
Canonical SMILES
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)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)N[C@@H](CSSC[C@H](C(=O)N1)N)C(=O)O)CC2=CC=CC=C2)[C@@H](C)O)CCC(=O)O)CCCCN)CCC(=O)O)CCCCN)CCCN=C(N)N)CC3=CC=CC=C3)CCC(=O)N
InChI
InChI=1S/C64H98N18O19S2/c1-34-52(89)73-42(21-24-48(68)84)58(95)79-45(30-36-14-5-3-6-15-36)60(97)76-41(20-13-29-71-64(69)70)56(93)74-39(18-9-11-27-65)54(91)77-43(22-25-49(85)86)57(94)75-40(19-10-12-28-66)55(92)78-44(23-26-50(87)88)59(96)82-51(35(2)83)62(99)80-46(31-37-16-7-4-8-17-37)61(98)81-47(63(100)101)33-103-102-32-38(67)53(90)72-34/h3-8,14-17,34-35,38-47,51,83H,9-13,18-33,65-67H2,1-2H3,(H2,68,84)(H,72,90)(H,73,89)(H,74,93)(H,75,94)(H,76,97)(H,77,91)(H,78,92)(H,79,95)(H,80,99)(H,81,98)(H,82,96)(H,85,86)(H,87,88)(H,100,101)(H4,69,70,71)/t34-,35-,38-,39-,40-,41+,42+,43+,44+,45-,46+,47+,51-/m1/s1
InChIKey
IYWWTDYPQATACO-BDUUBTEFSA-N
Cross-matching ID
PubChem CID
44403768
TTD ID
D0D6MO

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.