Details of the Drug

General Information of Drug (ID: DM4MP69)

Drug Name
Ac-Cys-Ile-Tyr-Lys-Tyr-Phe(4-NO2)
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 923
Topological Polar Surface Area (xlogp) 0.5
Rotatable Bond Count (rotbonds) 25
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 14
Chemical Identifiers
Formula
C44H58N8O12S
IUPAC Name
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-acetamido-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoic acid
Canonical SMILES
CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC2=CC=C(C=C2)O)C(=O)N[C@@H](CC3=CC=C(C=C3)[N+](=O)[O-])C(=O)O)NC(=O)[C@H](CS)NC(=O)C
InChI
InChI=1S/C44H58N8O12S/c1-4-25(2)38(51-42(59)37(24-65)46-26(3)53)43(60)49-35(22-29-12-18-32(55)19-13-29)40(57)47-33(7-5-6-20-45)39(56)48-34(21-28-10-16-31(54)17-11-28)41(58)50-36(44(61)62)23-27-8-14-30(15-9-27)52(63)64/h8-19,25,33-38,54-55,65H,4-7,20-24,45H2,1-3H3,(H,46,53)(H,47,57)(H,48,56)(H,49,60)(H,50,58)(H,51,59)(H,61,62)/t25?,33-,34-,35-,36-,37-,38-/m0/s1
InChIKey
FNBOPWDKOOFHTM-LBNFHWTGSA-N
Cross-matching ID
PubChem CID
44412128
TTD ID
D0LK4J

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 Synthesis and structure-activity relationships of linear and conformationally constrained peptide analogues of CIYKYY as Src tyrosine kinase inhibi... J Med Chem. 2006 Jun 1;49(11):3395-401.
2 A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
3 Synthesis and Src kinase inhibitory activity of a series of 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-furyl-3-quinolinecarbonitriles. J Med Chem. 2006 Dec 28;49(26):7868-76.
4 In vivo antitumor activity of herbimycin A, a tyrosine kinase inhibitor, targeted against BCR/ABL oncoprotein in mice bearing BCR/ABL-transfected cells. Leuk Res. 1994 Nov;18(11):867-73.
5 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
6 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
7 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
8 Novel dual Src/Abl inhibitors for hematologic and solid malignancies.Expert Opin Investig Drugs.2010 Aug;19(8):931-45.
9 Clinical pipeline report, company report or official report of Turning Point Therapeutics.