General Information of Drug (ID: DMBNM85)

Drug Name
Y-c[D-Pen-(2S,3R)-2-Me-(2')Nal-GSFC]KR-NH2
Synonyms CHEMBL413670; BDBM50064847
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 1199.5
Logarithm of the Partition Coefficient (xlogp) 0.6
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 15
Hydrogen Bond Acceptor Count (hbondacc) 16
Chemical Identifiers
Formula
C57H78N14O11S2
IUPAC Name
(4S,7R,10S,16S,19S)-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-7-benzyl-10-(hydroxymethyl)-20,20-dimethyl-16-[(1S)-1-naphthalen-2-ylethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Canonical SMILES
C[C@H]([C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC([C@H](C(=O)N1)NC(=O)[C@H](CC2=CC=C(C=C2)O)N)(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)CC3=CC=CC=C3)CO)C4=CC5=CC=CC=C5C=C4
InChI
InChI=1S/C57H78N14O11S2/c1-32(36-21-20-35-14-7-8-15-37(35)28-36)46-54(81)64-29-45(74)65-43(30-72)52(79)68-42(27-33-12-5-4-6-13-33)51(78)69-44(53(80)67-41(16-9-10-24-58)50(77)66-40(48(60)75)17-11-25-63-56(61)62)31-83-84-57(2,3)47(55(82)70-46)71-49(76)39(59)26-34-18-22-38(73)23-19-34/h4-8,12-15,18-23,28,32,39-44,46-47,72-73H,9-11,16-17,24-27,29-31,58-59H2,1-3H3,(H2,60,75)(H,64,81)(H,65,74)(H,66,77)(H,67,80)(H,68,79)(H,69,78)(H,70,82)(H,71,76)(H4,61,62,63)/t32-,39-,40-,41-,42+,43-,44+,46-,47-/m0/s1
InChIKey
HWTDVIKHJPOWJP-WISPORKVSA-N
Cross-matching ID
PubChem CID
44312307
TTD ID
D0Q2UZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Src (SRC) TT6PKBN SRC_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Proto-oncogene c-Src (SRC) DTT SRC 6.45E-01 -0.08 -0.58
Proto-oncogene c-Src (SRC) DTT SRC 2.08E-03 -0.52 -1.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of a novel series of potent and selective substrate-based inhibitors of p60c-src protein tyrosine kinase: conformational and topographica... J Med Chem. 1998 Jun 18;41(13):2252-60.