Details of the Drug

General Information of Drug (ID: DMF7S54)

Drug Name

Y-c[D-Pen-(3,5-diI)Tyr-GSFC]KR-NH2

Synonyms

CHEMBL216490; Y-c[D-Pen-(3,5-diI)Tyr-GSFC]KR-NH2

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)

1403.2

Topological Polar Surface Area (xlogp)

0

Rotatable Bond Count (rotbonds)

22

Hydrogen Bond Donor Count (hbonddonor)

16

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C52H72I2N14O12S2
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-16-[(4-hydroxy-3,5-diiodophenyl)methyl]-10-(hydroxymethyl)-20,20-dimethyl-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carboxamide
Canonical SMILES: CC1([C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N[C@H](CSS1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N)CC2=CC=CC=C2)CO)CC3=CC(=C(C(=C3)I)O)I)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)C
InChI: InChI=1S/C52H72I2N14O12S2/c1-52(2)42(68-44(74)33(56)21-28-13-15-30(70)16-14-28)50(80)66-36(23-29-19-31(53)41(72)32(54)20-29)45(75)61-24-40(71)62-38(25-69)48(78)65-37(22-27-9-4-3-5-10-27)47(77)67-39(26-81-82-52)49(79)64-35(11-6-7-17-55)46(76)63-34(43(57)73)12-8-18-60-51(58)59/h3-5,9-10,13-16,19-20,33-39,42,69-70,72H,6-8,11-12,17-18,21-26,55-56H2,1-2H3,(H2,57,73)(H,61,75)(H,62,71)(H,63,76)(H,64,79)(H,65,78)(H,66,80)(H,67,77)(H,68,74)(H4,58,59,60)/t33-,34-,35-,36-,37+,38-,39+,42-/m0/s1
InChIKey: ZHARLIJAVUCVJG-YLYTWGDESA-N

Cross-matching ID

PubChem CID: 44312580
TTD ID: D07ERV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
LCK tyrosine protein kinase (LCK)	TT860QF	LCK_HUMAN	Inhibitor	[1]
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
LCK tyrosine protein kinase (LCK)	DTT	LCK	4.46E-02	-0.13	-1.09
Proto-oncogene c-Src (SRC)	DTT	SRC	7.46E-03	-0.2	-1.24

Molecular Expression Atlas (MEA)

MEA Detail

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References

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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.
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5	Specificity and mechanism of action of some commonly used protein kinase inhibitors. Biochem J. 2000 Oct 1;351(Pt 1):95-105.
6	Optimization of protein kinase CK2 inhibitors derived from 4,5,6,7-tetrabromobenzimidazole. J Med Chem. 2004 Dec 2;47(25):6239-47.
7	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
8	Discovery of a (1H-benzoimidazol-2-yl)-1H-pyridin-2-one (BMS-536924) inhibitor of insulin-like growth factor I receptor kinase with in vivo antitum... J Med Chem. 2005 Sep 8;48(18):5639-43.
9	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.
10	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.
11	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
12	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
13	Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
14	Novel dual Src/Abl inhibitors for hematologic and solid malignancies.Expert Opin Investig Drugs.2010 Aug;19(8):931-45.
15	Clinical pipeline report, company report or official report of Turning Point Therapeutics.