Details of the Drug

General Information of Drug (ID: DMKC6IX)

Drug Name
spantide II
Synonyms
Spantide II; Npcatn-SP; 1-Niclys-3-(3-pal)-5-Cl2Phe-6-asn-7,9-trp-11-nle-substance P; Substance P, nic-lys(1)-3-pal(3)-Cl2-phe(5)-asn(6)-trp(7,9)-nle(11)-; 1-Nicotinyl-lysyl-3-pyridyl-alanyl-5-dichloro-phenylalanyl-6-asparaginyl-7,9-tryptophyl-11-norleucine-substance P; Substance P, nicotinyllysyl(1)-3-pyridylalanyl(3)-dichlorophenyl(5)-asparaginyl(6)-tryptophyl(7,9)-norleucine-; L-Norleucinamide, N6-(3-pyridinylcarbonyl)-D-lysyl-L-prolyl-3-(3-pyridinyl)-L-alanyl-L-prolyl-3,4-dichloro-D-phenylalanyl-L-asparaginyl
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) 1668.8
Logarithm of the Partition Coefficient (xlogp) 6.6
Rotatable Bond Count (rotbonds) 40
Hydrogen Bond Donor Count (hbonddonor) 13
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C86H104Cl2N18O13
IUPAC Name
(2S)-2-[[(2R)-2-amino-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2R)-2-amino-6-(pyridine-3-carbonylamino)hexanoyl]pyrrolidine-2-carbonyl]-[(2S)-1-[(2S)-2-amino-3-pyridin-3-ylpropanoyl]pyrrolidine-2-carbonyl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]butanediamide
Canonical SMILES
CCCC[C@@H](C(=O)N(C(=O)[C@@H]1CCCN1C(=O)[C@@H](CCCCNC(=O)C2=CN=CC=C2)N)C(=O)[C@@H]3CCCN3C(=O)[C@H](CC4=CN=CC=C4)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@@H](CC8=CNC9=CC=CC=C98)NC(=O)[C@H](CC(=O)N)NC(=O)[C@@H](CC1=CC(=C(C=C1)Cl)Cl)N
InChI
InChI=1S/C86H104Cl2N18O13/c1-4-5-26-66(84(117)106(86(119)73-30-18-37-105(73)83(116)63(91)41-53-21-15-33-93-46-53)85(118)72-29-17-36-104(72)82(115)61(89)25-13-14-35-95-75(108)54-22-16-34-94-47-54)98-77(110)67(38-50(2)3)100-79(112)69(43-55-48-96-64-27-11-9-23-57(55)64)102-78(111)68(42-51-19-7-6-8-20-51)101-80(113)70(44-56-49-97-65-28-12-10-24-58(56)65)103-81(114)71(45-74(92)107)99-76(109)62(90)40-52-31-32-59(87)60(88)39-52/h6-12,15-16,19-24,27-28,31-34,39,46-50,61-63,66-73,96-97H,4-5,13-14,17-18,25-26,29-30,35-38,40-45,89-91H2,1-3H3,(H2,92,107)(H,95,108)(H,98,110)(H,99,109)(H,100,112)(H,101,113)(H,102,111)(H,103,114)/t61-,62-,63+,66+,67+,68+,69-,70-,71+,72+,73+/m1/s1
InChIKey
AZZJAARMZMEIHY-BBKUSFMUSA-N
Cross-matching ID
PubChem CID
16131028
CAS Number
129176-97-2
TTD ID
D07FUN

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-P receptor (TACR1) TTZPO1L NK1R_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
Substance-P receptor (TACR1) DTT TACR1 7.40E-01 0.02 0.07
Substance-P receptor (TACR1) DTT TACR1 8.57E-01 -0.02 -0.18
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: 2097).
2 Spantide II, an effective tachykinin antagonist having high potency and negligible neurotoxicity. Proc Natl Acad Sci U S A. 1990 Jun;87(12):4833-5.