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
ChEBI ID
CHEMBL219862
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.