Details of the Drug

General Information of Drug (ID: DMIWMJP)

• Drug Name: AwFwLL-NH2
• Synonyms: CHEMBL509976; AwFwLL-NH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 834
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 21
  Hydrogen Bond Donor Count (hbonddonor); 9
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C46H59N9O6
  IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanamide
  Canonical SMILES: C[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N[C@H](CC4=CNC5=CC=CC=C54)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N)N
  InChI: InChI=1S/C46H59N9O6/c1-26(2)19-36(41(48)56)51-43(58)37(20-27(3)4)53-46(61)40(23-31-25-50-35-18-12-10-16-33(31)35)55-44(59)38(21-29-13-7-6-8-14-29)54-45(60)39(52-42(57)28(5)47)22-30-24-49-34-17-11-9-15-32(30)34/h6-18,24-28,36-40,49-50H,19-23,47H2,1-5H3,(H2,48,56)(H,51,58)(H,52,57)(H,53,61)(H,54,60)(H,55,59)/t28-,36-,37-,38-,39+,40+/m0/s1
  InChIKey: SHJLXMWODYAZLK-JKHVPLMQSA-N
• Cross-matching ID:
  PubChem CID: 44576252
  TTD ID: D07QLZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Growth hormone secretagogue receptor 1 (GHSR)	TTWDC17	GHSR_HUMAN	Inhibitor	[1]

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
Growth hormone secretagogue receptor 1 (GHSR)	DTT	GHSR	4.56E-01	-0.14	-0.74

References

• [1] Identification of an efficacy switch region in the ghrelin receptor responsible for interchange between agonism and inverse agonism. J Biol Chem. 2007 May 25;282(21):15799-811.