General Information of Drug (ID: DM185DR)

Drug Name
MEN-10207
Synonyms
Men 10207; MEN-10207; 126050-12-2; 5-Tyr-6,8,9-trp-10-arg-nka (4-10); 5-Tyr-6,8,9-trp-10-arg-neurokinin A (4-10); DTXSID50155059; Neurokinin A (4-10), tyrosyl(5)-tryptophyl(6,8,9)-arginine(10)-; Neurokinin A (4-10), tyr(5)-trp(6,8,9)-arg(10)-; L-Argininamide, L-alpha-aspartyl-L-tyrosyl-D-tryptophyl-L-valyl-D-tryptophyl-D-tryptophyl-
Indication
Disease Entry ICD 11 Status REF
Pain MG30-MG3Z Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1109.2
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 28
Hydrogen Bond Donor Count (hbonddonor) 15
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C57H68N14O10
IUPAC Name
(3S)-3-amino-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2R)-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
Canonical SMILES
CC(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@H](CC3=CNC4=CC=CC=C43)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)NC(=O)[C@@H](CC5=CNC6=CC=CC=C65)NC(=O)[C@H](CC7=CC=C(C=C7)O)NC(=O)[C@H](CC(=O)O)N
InChI
InChI=1S/C57H68N14O10/c1-30(2)49(71-55(80)47(25-34-29-65-42-15-8-5-12-38(34)42)69-52(77)44(22-31-17-19-35(72)20-18-31)67-51(76)39(58)26-48(73)74)56(81)70-46(24-33-28-64-41-14-7-4-11-37(33)41)54(79)68-45(23-32-27-63-40-13-6-3-10-36(32)40)53(78)66-43(50(59)75)16-9-21-62-57(60)61/h3-8,10-15,17-20,27-30,39,43-47,49,63-65,72H,9,16,21-26,58H2,1-2H3,(H2,59,75)(H,66,78)(H,67,76)(H,68,79)(H,69,77)(H,70,81)(H,71,80)(H,73,74)(H4,60,61,62)/t39-,43-,44-,45+,46+,47+,49-/m0/s1
InChIKey
RLHLZLAKTUPWES-PEURKWGASA-N
Cross-matching ID
PubChem CID
25079030
CAS Number
126050-12-2
TTD ID
D0IW0Y

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Substance-K receptor (TACR2) TTYO0A3 NK2R_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Pain
ICD Disease Classification MG30-MG3Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Substance-K receptor (TACR2) DTT TACR2 6.83E-01 -2.22E-03 -0.01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800003687)
2 Role of D-tryptophan for affinity of MEN 10207 tachykinin antagonist at NK2 receptors. Peptides. 1991 Sep-Oct;12(5):1015-8.