Details of the Drug

General Information of Drug (ID: DMQ6W4I)

Drug Name
Substance P
Synonyms
Substance P; 33507-63-0; Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-NH2; CCRIS 7229; UNII-675VGV5J1D; EINECS 251-545-8; CHEMBL235363; 675VGV5J1D; 12769-48-1; P substance; Neurokinin P; Substanz-P; C63H98N18O13S; Substance P analogue; AC1Q5IQE; AC1L1VX3; tachykinin substance P (SP); SCHEMBL1116347; GTPL2098; ArgProLysProGlnGlnPhePheGlyLeuMet; MolPort-023-276-010; ADNPLDHMAVUMIW-CUZNLEPHSA-N; 2053AH; BDBM50001450; AKOS024456424; NCGC00167123-01; 11035-08-8; LS-147256; Arg-Pro-Lys-Pro-Gln-Gln-Phe-Phe-Gly-Leu-Met-amine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Sequence
>DE = Substance P
RPKPQQFFGLM
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1347.6
Logarithm of the Partition Coefficient (xlogp) -2.3
Rotatable Bond Count (rotbonds) 42
Hydrogen Bond Donor Count (hbonddonor) 15
Hydrogen Bond Acceptor Count (hbondacc) 17
Chemical Identifiers
Formula
C63H98N18O13S
IUPAC Name
(2S)-2-[[(2S)-1-[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1,5-dioxopentan-2-yl]pentanediamide
Canonical SMILES
CC(C)C[C@@H](C(=O)N[C@@H](CCSC)C(=O)N)NC(=O)CNC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCCN)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCCN=C(N)N)N
InChI
InChI=1S/C63H98N18O13S/c1-37(2)33-45(57(89)74-41(53(68)85)27-32-95-3)73-52(84)36-72-54(86)46(34-38-15-6-4-7-16-38)78-58(90)47(35-39-17-8-5-9-18-39)79-56(88)42(23-25-50(66)82)75-55(87)43(24-26-51(67)83)76-59(91)49-22-14-31-81(49)62(94)44(20-10-11-28-64)77-60(92)48-21-13-30-80(48)61(93)40(65)19-12-29-71-63(69)70/h4-9,15-18,37,40-49H,10-14,19-36,64-65H2,1-3H3,(H2,66,82)(H2,67,83)(H2,68,85)(H,72,86)(H,73,84)(H,74,89)(H,75,87)(H,76,91)(H,77,92)(H,78,90)(H,79,88)(H4,69,70,71)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
InChIKey
ADNPLDHMAVUMIW-CUZNLEPHSA-N
Cross-matching ID
PubChem CID
36511
CAS Number
33507-63-0
TTD ID
D0J8SU
VARIDT ID
DR01403

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 Inhibitor [2]

Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [3]
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
P-glycoprotein 1 (ABCB1) DTP P-GP 1.19E-01 -1.32E-01 -2.77E-01
P-glycoprotein 1 (ABCB1) DTP P-GP 1.65E-01 -1.47E-01 -4.48E-01
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: 2098).
2 Synthesis and structure-activity relationships of CP-122,721, a second-generation NK-1 receptor antagonist. Bioorg Med Chem Lett. 1998 Feb 3;8(3):281-4.
3 Transport of somatostatin and substance P by human P-glycoprotein. FEBS Lett. 2004 Sep 10;574(1-3):55-61.