Details of the Drug

General Information of Drug (ID: DMW1PSO)

Drug Name

Y-c[D-Pen-(3-I)Tyr-GSFC]KR-NH2

Synonyms

CHEMBL436961; Y-c[D-Pen-(3-I)Tyr-GSFC]KR-NH2

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1277.3

Logarithm of the Partition Coefficient (xlogp)

-0.7

Rotatable Bond Count (rotbonds)

22

Hydrogen Bond Donor Count (hbonddonor)

16

Hydrogen Bond Acceptor Count (hbondacc)

17

Chemical Identifiers

Formula: C52H73IN14O12S2
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-iodophenyl)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)O)I)NC(=O)[C@H](CC4=CC=C(C=C4)O)N)C
InChI: InChI=1S/C52H73IN14O12S2/c1-52(2)42(67-44(73)33(55)22-29-13-16-31(69)17-14-29)50(79)65-36(24-30-15-18-40(70)32(53)21-30)45(74)60-25-41(71)61-38(26-68)48(77)64-37(23-28-9-4-3-5-10-28)47(76)66-39(27-80-81-52)49(78)63-35(11-6-7-19-54)46(75)62-34(43(56)72)12-8-20-59-51(57)58/h3-5,9-10,13-18,21,33-39,42,68-70H,6-8,11-12,19-20,22-27,54-55H2,1-2H3,(H2,56,72)(H,60,74)(H,61,71)(H,62,75)(H,63,78)(H,64,77)(H,65,79)(H,66,76)(H,67,73)(H4,57,58,59)/t33-,34-,35-,36-,37+,38-,39+,42-/m0/s1
InChIKey: NXLJKZAAHWHFCS-YLYTWGDESA-N

Cross-matching ID

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)

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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)

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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.