Details of the Drug

General Information of Drug (ID: DMQ4X7Y)

• Drug Name: 443C81
• Synonyms: BW 443C; BW-443C81

Indication

Disease Entry	ICD 11	Status	REF
Asthma	CA23	Terminated	[1]

• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 682.7
  Logarithm of the Partition Coefficient (xlogp); -1
  Rotatable Bond Count (rotbonds); 16
  Hydrogen Bond Donor Count (hbonddonor); 8
  Hydrogen Bond Acceptor Count (hbondacc); 10
• Chemical Identifiers:
  Formula: C31H42N10O8
  IUPAC Name: [N'-[(4S)-4-[[(2R)-2-azaniumyl-3-(4-hydroxyphenyl)propanoyl]amino]-5-[[2-[[(2S)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentyl]carbamimidoyl]azanide
  Canonical SMILES: C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)[N+](=O)[O-])NC(=O)CNC(=O)[C@H](CCCN=C(N)[NH-])NC(=O)[C@@H](CC3=CC=C(C=C3)O)[NH3+])C(=O)N
  InChI: InChI=1S/C31H42N10O8/c32-22(15-18-7-11-21(42)12-8-18)28(45)39-23(3-1-13-36-31(34)35)29(46)37-17-26(43)38-24(16-19-5-9-20(10-6-19)41(48)49)30(47)40-14-2-4-25(40)27(33)44/h5-12,22-25H,1-4,13-17,32H2,(H10,33,34,35,36,37,38,39,42,43,44,45,46)/t22-,23+,24+,25+/m1/s1
  InChIKey: CQEKFKUITZRTPQ-ROHNOIKCSA-N
• Cross-matching ID:
  PubChem CID: 101630908
  TTD ID: D0E8SE

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Opioid receptor mu (MOP)	TTKWM86	OPRM_HUMAN	Modulator	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Asthma
• ICD Disease Classification: CA23

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Opioid receptor mu (MOP)	DTT	OPRM1	5.94E-01	-0.02	-0.17

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 800000227)
• [2] Inhibition of cholinergic neurotransmission in human airways by opioids. J Appl Physiol (1985). 1992 Mar;72(3):1096-100.