Details of the Drug

General Information of Drug (ID: DMHJCN6)

• Drug Name: ML-18
• Synonyms: ML-18; ML 18; 1422269-30-4; GTPL8505; MolPort-039-338-066; ZINC263621864; AKOS027470221; CS-6869; HY-101844; ML-18,,ML18,ML-18,ML 18,BRS-3 antagonist,1422269-30-4; (2S)-3-(1H-indol-3-yl)-N-{[1-(4-methoxyphenyl)cyclohexyl]methyl}-2-{[(4-nitrophenyl)carbamoyl]amino}propanamide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 569.6
  Logarithm of the Partition Coefficient (xlogp); 6.1
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 5
• Chemical Identifiers:
  Formula: C32H35N5O5
  IUPAC Name: (2S)-3-(1H-indol-3-yl)-N-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-[(4-nitrophenyl)carbamoylamino]propanamide
  Canonical SMILES: COC1=CC=C(C=C1)C2(CCCCC2)CNC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)NC5=CC=C(C=C5)[N+](=O)[O-]
  InChI: InChI=1S/C32H35N5O5/c1-42-26-15-9-23(10-16-26)32(17-5-2-6-18-32)21-34-30(38)29(19-22-20-33-28-8-4-3-7-27(22)28)36-31(39)35-24-11-13-25(14-12-24)37(40)41/h3-4,7-16,20,29,33H,2,5-6,17-19,21H2,1H3,(H,34,38)(H2,35,36,39)/t29-/m0/s1
  InChIKey: JOKVJNCYOSFDGC-LJAQVGFWSA-N
• Cross-matching ID:
  PubChem CID: 91827363
  TTD ID: D0RF6M

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bombesin receptor (BS)	TTHYDUM	NMBR_HUMAN ; GRPR_HUMAN ; BRS3_HUMAN	Antagonist	[1]

References

• [1] ML-18 is a non-peptide bombesin receptor subtype-3 antagonist which inhibits lung cancer growth. Peptides. 2015 Feb;64:55-61.