Details of the Drug

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]

• #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 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

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.