Details of the Drug

General Information of Drug (ID: DMDZIHT)

Drug Name
mast cell degranulating peptide
Synonyms MCDP; MCD peptide; Peptide 401
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) 2587.2
Logarithm of the Partition Coefficient (xlogp) -8.4
Rotatable Bond Count (rotbonds) 58
Hydrogen Bond Donor Count (hbonddonor) 35
Hydrogen Bond Acceptor Count (hbondacc) 38
Chemical Identifiers
Formula
C110H192N40O24S4
IUPAC Name
2-[[6-amino-2-[[2-[[40-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]-16,31,51-tris(4-aminobutyl)-37-(2-amino-2-oxoethyl)-4,19,48-tri(butan-2-yl)-28,54-bis(3-carbamimidamidopropyl)-7,25-bis(4H-imidazol-4-ylmethyl)-3,6,9,15,18,21,24,27,30,33,36,39,47,50,53,56-hexadecaoxo-22-propan-2-yl-42,43,58,59-tetrathia-2,5,8,14,17,20,23,26,29,32,35,38,46,49,52,55-hexadecazatricyclo[32.22.4.010,14]hexacontane-45-carbonyl]amino]acetyl]amino]hexanoyl]amino]butanediamide
Canonical SMILES
CCC(C)C1C(=O)NC(CSSCC(C(=O)NC(C(=O)NC2CSSCC(C(=O)NC(C(=O)NC(C(=O)N1)CCCCN)CCCNC(=N)N)NC(=O)C(NC(=O)C(NC(=O)C3CCCN3C(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC2=O)CCCCN)CCCNC(=N)N)CC4C=NC=N4)C(C)C)C(C)CC)CCCCN)CC5C=NC=N5)C(C)CC)CC(=O)N)NC(=O)C(CCCCN)NC(=O)C(C(C)CC)N)C(=O)NCC(=O)NC(CCCCN)C(=O)NC(CC(=O)N)C(=O)N
InChI
InChI=1S/C110H192N40O24S4/c1-11-58(7)83(118)103(169)136-66(30-17-22-38-113)94(160)142-77-53-176-175-51-75(89(155)128-50-82(153)131-64(28-15-20-36-111)90(156)138-71(88(119)154)46-80(116)151)144-106(172)85(59(8)12-2)147-95(161)67(31-18-23-39-114)132-92(158)68(33-25-41-126-109(120)121)135-100(166)78-54-178-177-52-76(143-96(162)74(47-81(117)152)140-101(77)167)99(165)134-65(29-16-21-37-112)91(157)133-69(34-26-42-127-110(122)123)93(159)139-72(44-62-48-124-55-129-62)97(163)146-84(57(5)6)104(170)149-87(61(10)14-4)105(171)137-70(32-19-24-40-115)108(174)150-43-27-35-79(150)102(168)141-73(45-63-49-125-56-130-63)98(164)148-86(60(9)13-3)107(173)145-78/h48-49,55-79,83-87H,11-47,50-54,111-115,118H2,1-10H3,(H2,116,151)(H2,117,152)(H2,119,154)(H,128,155)(H,131,153)(H,132,158)(H,133,157)(H,134,165)(H,135,166)(H,136,169)(H,137,171)(H,138,156)(H,139,159)(H,140,167)(H,141,168)(H,142,160)(H,143,162)(H,144,172)(H,145,173)(H,146,163)(H,147,161)(H,148,164)(H,149,170)(H4,120,121,126)(H4,122,123,127)
InChIKey
QMBRLNFAEHGOLY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
16132290
CAS Number
32908-73-9
TTD ID
D02VKU
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Voltage-gated potassium channel Kv1.1 (KCNA1) TTS3DIK KCNA1_HUMAN Blocker (channel blocker) [2]
Voltage-gated potassium channel Kv1.2 (KCNA2) TTVFB0O KCNA2_HUMAN Blocker (channel blocker) [2]
Voltage-gated potassium channel Kv1.6 (KCNA6) TTJ2W69 KCNA6_HUMAN Blocker (channel blocker) [3]
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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: 2548).
2 Pharmacological characterization of five cloned voltage-gated K+ channels, types Kv1.1, 1.2, 1.3, 1.5, and 3.1, stably expressed in mammalian cell lines. Mol Pharmacol. 1994 Jun;45(6):1227-34.
3 Cloning and expression of a human voltage-gated potassium channel. A novel member of the RCK potassium channel family. EMBO J. 1990 Jun;9(6):1749-56.