Details of the Drug

General Information of Drug (ID: DMN861Q)

• Drug Name: AZALINE B

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1613.3
  Logarithm of the Partition Coefficient (xlogp); 6.2
  Rotatable Bond Count (rotbonds); 42
  Hydrogen Bond Donor Count (hbonddonor); 18
  Hydrogen Bond Acceptor Count (hbondacc); 22
• Chemical Identifiers:
  Formula: C80H102ClN23O12
  IUPAC Name: (2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[(3-amino-1H-1,2,4-triazol-5-yl)amino]phenyl]propanoyl]amino]-3-[4-[(3-amino-1H-1,2,4-triazol-5-yl)amino]phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-6-(propan-2-ylamino)hexanoyl]-N-[(2S)-1-amino-1-oxopropan-2-yl]pyrrolidine-2-carboxamide
  Canonical SMILES: C[C@@H](C(=O)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCNC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC2=CC=C(C=C2)NC3=NC(=NN3)N)NC(=O)[C@H](CC4=CC=C(C=C4)NC5=NC(=NN5)N)NC(=O)[C@H](CO)NC(=O)[C@@H](CC6=CN=CC=C6)NC(=O)[C@H](CC7=CC=C(C=C7)Cl)NC(=O)[C@H](CC8=CC9=CC=CC=C9C=C8)NC(=O)C
  InChI: InChI=1S/C80H102ClN23O12/c1-44(2)35-59(68(108)91-58(16-9-10-33-86-45(3)4)76(116)104-34-12-17-66(104)75(115)87-46(5)67(82)107)92-70(110)62(38-49-21-28-56(29-22-49)89-79-98-77(83)100-102-79)94-72(112)63(39-50-23-30-57(31-24-50)90-80-99-78(84)101-103-80)96-74(114)65(43-105)97-73(113)64(41-52-13-11-32-85-42-52)95-71(111)61(37-48-19-26-55(81)27-20-48)93-69(109)60(88-47(6)106)40-51-18-25-53-14-7-8-15-54(53)36-51/h7-8,11,13-15,18-32,36,42,44-46,58-66,86,105H,9-10,12,16-17,33-35,37-41,43H2,1-6H3,(H2,82,107)(H,87,115)(H,88,106)(H,91,108)(H,92,110)(H,93,109)(H,94,112)(H,95,111)(H,96,114)(H,97,113)(H4,83,89,98,100,102)(H4,84,90,99,101,103)/t46-,58-,59-,60-,61-,62+,63-,64+,65-,66-/m0/s1
  InChIKey: VLGKQBGBPIVGBX-SIHJNPAHSA-N
• Cross-matching ID:
  PubChem CID: 44422930
  TTD ID: D07NBK

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gonadotropin-releasing hormone receptor (GNRHR)	TT8R70G	GNRHR_HUMAN	Inhibitor	[1]

References

• [1] Structure-activity relationship studies of gonadotropin-releasing hormone antagonists containing S-aryl/alkyl norcysteines and their oxidized deriv... J Med Chem. 2007 May 3;50(9):2067-77.