Details of the Drug

General Information of Drug (ID: DMAXOPS)

Drug Name
viral macrophage inflammatory protein-II
Synonyms
CFLTKRGRQVC; vMIP-II; Viral macrophage inflammatory protein-II; AC1LAF0N; GTPL768; vMIP-II (RESIDUE 41-51, CYCLIC); (4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-amino-22-(4-aminobutyl)-10-(3-amino-3-oxopropyl)-31-benzyl-13,19-bis[3-(diaminomethylideneamino)propyl]-25-[(1R)-1-hydroxyethyl]-28-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
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) 1308.6
Topological Polar Surface Area (xlogp) -6.2
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 19
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C55H93N19O14S2
IUPAC Name
(4R,7S,10S,13S,19S,22S,25S,28S,31S,34R)-34-amino-22-(4-aminobutyl)-10-(3-amino-3-oxopropyl)-31-benzyl-13,19-bis[3-(diaminomethylideneamino)propyl]-25-[(1R)-1-hydroxyethyl]-28-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33-decaoxo-7-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,29,32-decazacyclopentatriacontane-4-carboxylic acid
Canonical SMILES
C[C@H]([C@H]1C(=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](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC2=CC=CC=C2)N)C(=O)O)C(C)C)CCC(=O)N)CCCN=C(N)N)CCCN=C(N)N)CCCCN)O
InChI
InChI=1S/C55H93N19O14S2/c1-28(2)23-37-50(84)74-43(30(5)75)52(86)69-35(15-9-10-20-56)47(81)67-33(16-11-21-63-54(59)60)45(79)65-25-41(77)66-34(17-12-22-64-55(61)62)46(80)68-36(18-19-40(58)76)48(82)73-42(29(3)4)51(85)72-39(53(87)88)27-90-89-26-32(57)44(78)70-38(49(83)71-37)24-31-13-7-6-8-14-31/h6-8,13-14,28-30,32-39,42-43,75H,9-12,15-27,56-57H2,1-5H3,(H2,58,76)(H,65,79)(H,66,77)(H,67,81)(H,68,80)(H,69,86)(H,70,78)(H,71,83)(H,72,85)(H,73,82)(H,74,84)(H,87,88)(H4,59,60,63)(H4,61,62,64)/t30-,32+,33+,34+,35+,36+,37+,38+,39+,42+,43+/m1/s1
InChIKey
JOEHPBQVSCDCHE-BKGQOYFSSA-N
Cross-matching ID
PubChem CID
486830
TTD ID
D09PZD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-C chemokine receptor (CCR) TT8KLPT NOUNIPROTAC Antagonist [2]
C-C chemokine receptor type 2 (CCR2) TTFZYTO CCR2_HUMAN Antagonist [2]
C-C chemokine receptor type 8 (CCR8) TTE836A CCR8_HUMAN Antagonist [3]
C-X-C chemokine receptor type 4 (CXCR4) TTBID49 CXCR4_HUMAN Antagonist [2]
CCR5 messenger RNA (CCR5 mRNA) TTJIH8Q CCR5_HUMAN Antagonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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