Details of the Drug

General Information of Drug (ID: DMS0V84)

Drug Name
Demotensin 3
Synonyms Demotensin 3; CHEMBL219862
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1018.3
Logarithm of the Partition Coefficient (xlogp) -4.4
Rotatable Bond Count (rotbonds) 36
Hydrogen Bond Donor Count (hbonddonor) 15
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C48H87N15O9
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[6-amino-2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]hexyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
Canonical SMILES
CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](C(C)(C)C)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NCC(CCCCN)NC(=O)CNC(=O)C(CNCCN)CNCCN
InChI
InChI=1S/C48H87N15O9/c1-30(2)24-37(46(71)72)61-44(69)40(48(3,4)5)62-42(67)36(25-31-13-15-34(64)16-14-31)60-43(68)38-12-9-23-63(38)45(70)35(11-8-20-56-47(52)53)57-28-33(10-6-7-17-49)59-39(65)29-58-41(66)32(26-54-21-18-50)27-55-22-19-51/h13-16,30,32-33,35-38,40,54-55,57,64H,6-12,17-29,49-51H2,1-5H3,(H,58,66)(H,59,65)(H,60,68)(H,61,69)(H,62,67)(H,71,72)(H4,52,53,56)/t33?,35-,36-,37-,38-,40+/m0/s1
InChIKey
XXQNJIPZSZMHCW-FZJJICHOSA-N
Cross-matching ID
PubChem CID
44413846
TTD ID
D0N4RF

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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.