Details of the Drug

General Information of Drug (ID: DMRICV6)

• Drug Name: Demotensin 1

Indication

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

• #Ro5 Violations (Lipinski): 5:
  Molecular Weight (mw); 1060.3
  Logarithm of the Partition Coefficient (xlogp); -6
  Rotatable Bond Count (rotbonds); 36
  Hydrogen Bond Donor Count (hbonddonor); 16
  Hydrogen Bond Acceptor Count (hbondacc); 16
• Chemical Identifiers:
  Formula: C48H85N17O10
  IUPAC Name: (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
  Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)C(CNCCN)CNCCN
  InChI: InChI=1S/C48H85N17O10/c1-5-29(4)39(44(72)63-36(46(74)75)23-28(2)3)64-42(70)35(24-30-12-14-32(66)15-13-30)62-43(71)37-11-8-22-65(37)45(73)34(10-7-19-58-48(53)54)61-41(69)33(9-6-18-57-47(51)52)60-38(67)27-59-40(68)31(25-55-20-16-49)26-56-21-17-50/h12-15,28-29,31,33-37,39,55-56,66H,5-11,16-27,49-50H2,1-4H3,(H,59,68)(H,60,67)(H,61,69)(H,62,71)(H,63,72)(H,64,70)(H,74,75)(H4,51,52,57)(H4,53,54,58)/t29-,33-,34-,35-,36-,37-,39-/m0/s1
  InChIKey: HMOSHXNVAPZVAT-INYUMPDKSA-N
• Cross-matching ID:
  PubChem CID: 11847007
  TTD ID: D0P5VL

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neurotensin receptor type 1 (NTSR1)	TTTUMEP	NTR1_HUMAN	Inhibitor	[1]

References

• [1] Toward stable N4-modified neurotensins for NTS1-receptor-targeted tumor imaging with 99mTc. J Med Chem. 2006 Jul 27;49(15):4767-76.