Details of the Drug

General Information of Drug (ID: DMB2HXM)

Drug Name
Demotensin 4
Synonyms Demotensin 4; CHEMBL375002
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) 1046.3
Logarithm of the Partition Coefficient (xlogp) -5.4
Rotatable Bond Count (rotbonds) 36
Hydrogen Bond Donor Count (hbonddonor) 16
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C48H87N17O9
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[2-[[2-[[3-(2-aminoethylamino)-2-[(2-aminoethylamino)methyl]propanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentyl]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(CCCN=C(N)N)NC(=O)CNC(=O)C(CNCCN)CNCCN
InChI
InChI=1S/C48H87N17O9/c1-29(2)23-36(45(73)74)63-43(71)39(48(3,4)5)64-41(69)35(24-30-12-14-33(66)15-13-30)62-42(70)37-11-8-22-65(37)44(72)34(10-7-19-58-47(53)54)59-27-32(9-6-18-57-46(51)52)61-38(67)28-60-40(68)31(25-55-20-16-49)26-56-21-17-50/h12-15,29,31-32,34-37,39,55-56,59,66H,6-11,16-28,49-50H2,1-5H3,(H,60,68)(H,61,67)(H,62,70)(H,63,71)(H,64,69)(H,73,74)(H4,51,52,57)(H4,53,54,58)/t32?,34-,35-,36-,37-,39+/m0/s1
InChIKey
GDXILVHURHRHQL-DTKPYEPFSA-N
Cross-matching ID
PubChem CID
44413847
TTD ID
D0X3RW

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.