General Information of Drug (ID: DM2ILAH)

Drug Name
Y-c[D-Pen-D-(2')Nal-GSFC]KR-NH2
Synonyms CHEMBL404595; BDBM50064829
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) 1064.3
Logarithm of the Partition Coefficient (xlogp) -0.5
Rotatable Bond Count (rotbonds) 19
Hydrogen Bond Donor Count (hbonddonor) 13
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C49H69N13O10S2
IUPAC Name
(4S,7R,10S,16R,19S)-19-acetamido-N-[(2S)-6-amino-1-[[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-7-benzyl-10-(hydroxymethyl)-20,20-dimethyl-16-(naphthalen-2-ylmethyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Canonical SMILES
CC(=O)N[C@H]1C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CSSC1(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)CC2=CC=CC=C2)CO)CC3=CC4=CC=CC=C4C=C3
InChI
InChI=1S/C49H69N13O10S2/c1-28(64)56-40-47(72)61-35(24-30-18-19-31-14-7-8-15-32(31)22-30)42(67)55-25-39(65)57-37(26-63)45(70)60-36(23-29-12-5-4-6-13-29)44(69)62-38(27-73-74-49(40,2)3)46(71)59-34(16-9-10-20-50)43(68)58-33(41(51)66)17-11-21-54-48(52)53/h4-8,12-15,18-19,22,33-38,40,63H,9-11,16-17,20-21,23-27,50H2,1-3H3,(H2,51,66)(H,55,67)(H,56,64)(H,57,65)(H,58,68)(H,59,71)(H,60,70)(H,61,72)(H,62,69)(H4,52,53,54)/t33-,34-,35+,36+,37-,38+,40-/m0/s1
InChIKey
RLMDVJMHWZVFEI-LNZYVXNRSA-N
Cross-matching ID
PubChem CID
44312288
TTD ID
D02SRA

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.