Details of the Drug

General Information of Drug (ID: DMBIH8A)

Drug Name
T22
Synonyms [Tyr5,12,Lys7]-polyphemusin II
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 2487
Logarithm of the Partition Coefficient (xlogp) -4.8
Rotatable Bond Count (rotbonds) 56
Hydrogen Bond Donor Count (hbonddonor) 42
Hydrogen Bond Acceptor Count (hbondacc) 35
Chemical Identifiers
Formula
C109H164N38O22S4
IUPAC Name
(1R,4S,7S,10S,13R,18R,21S,24S,27S,30R,33S,39S,42S)-4,21,39-tris(4-aminobutyl)-N-[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]-13-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-7,24-bis(3-carbamimidamidopropyl)-10,27,33,42-tetrakis[(4-hydroxyphenyl)methyl]-3,6,9,12,20,23,26,29,32,35,38,41,44-tridecaoxo-15,16,46,47-tetrathia-2,5,8,11,19,22,25,28,31,34,37,40,43-tridecazabicyclo[28.14.4]octatetracontane-18-carboxamide
Canonical SMILES
C1[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CSS1)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)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2)CCCCN)CCCNC(=N)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CNC5=CC=CC=C54)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCCN)CCCNC(=N)N)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O)CCCCN)CC8=CC=C(C=C8)O
InChI
InChI=1S/C109H164N38O22S4/c110-40-6-3-17-72-90(155)131-54-87(152)132-78(48-59-24-32-64(148)33-25-59)96(161)146-85-57-172-171-56-84(102(167)140-79(97(162)135-72)49-60-26-34-65(149)35-27-60)145-95(160)74(19-5-8-42-112)137-92(157)77(23-13-47-129-109(123)124)139-99(164)81(51-62-30-38-67(151)39-31-62)142-104(169)86(147-100(165)82(52-63-53-130-70-16-2-1-14-68(63)70)143-93(158)75(21-11-45-127-107(119)120)134-89(154)69(113)15-9-43-125-105(115)116)58-173-170-55-83(101(166)133-71(88(114)153)20-10-44-126-106(117)118)144-94(159)73(18-4-7-41-111)136-91(156)76(22-12-46-128-108(121)122)138-98(163)80(141-103(85)168)50-61-28-36-66(150)37-29-61/h1-2,14,16,24-39,53,69,71-86,130,148-151H,3-13,15,17-23,40-52,54-58,110-113H2,(H2,114,153)(H,131,155)(H,132,152)(H,133,166)(H,134,154)(H,135,162)(H,136,156)(H,137,157)(H,138,163)(H,139,164)(H,140,167)(H,141,168)(H,142,169)(H,143,158)(H,144,159)(H,145,160)(H,146,161)(H,147,165)(H4,115,116,125)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)(H4,123,124,129)/t69-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-/m0/s1
InChIKey
MJULKHZUJYASFR-FQPMSUGVSA-N
Cross-matching ID
PubChem CID
16197316
TTD ID
D0TL6C

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 4 (CXCR4) TTBID49 CXCR4_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
C-X-C chemokine receptor type 4 (CXCR4) DTT CXCR4 7.10E-15 -0.4 -0.69
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 854).
2 A low-molecular-weight inhibitor against the chemokine receptor CXCR4: a strong anti-HIV peptide T140. Biochem Biophys Res Commun. 1998 Dec 30;253(3):877-82.