Details of the Drug

General Information of Drug (ID: DM6EA9B)

Drug Name

Glu-Pro-Gln-F2Pmp-Glu-Glu-Ile-Pro-Ile-Tyr-Leu

Synonyms

CHEMBL413629; Glu-Pro-Gln-F2Pmp-Glu-Glu-Ile-Pro-Ile-Tyr-Leu

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): 5

Molecular Weight (mw)

1507.5

Logarithm of the Partition Coefficient (xlogp)

-2.1

Rotatable Bond Count (rotbonds)

43

Hydrogen Bond Donor Count (hbonddonor)

17

Hydrogen Bond Acceptor Count (hbondacc)

26

Chemical Identifiers

Formula: C67H97F2N12O23P
IUPAC Name: (2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-amino-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-[4-[difluoro(phosphono)methyl]phenyl]propanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoic acid
Canonical SMILES: CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC(C)C)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC3=CC=C(C=C3)C(F)(F)P(=O)(O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]4CCCN4C(=O)[C@H](CCC(=O)O)N
InChI: InChI=1S/C67H97F2N12O23P/c1-7-35(5)54(63(97)76-46(33-38-15-19-40(82)20-16-38)60(94)77-47(66(100)101)31-34(3)4)78-62(96)49-12-10-30-81(49)65(99)55(36(6)8-2)79-58(92)44(24-28-53(88)89)72-56(90)43(23-27-52(86)87)73-59(93)45(32-37-13-17-39(18-14-37)67(68,69)105(102,103)104)75-57(91)42(22-25-50(71)83)74-61(95)48-11-9-29-80(48)64(98)41(70)21-26-51(84)85/h13-20,34-36,41-49,54-55,82H,7-12,21-33,70H2,1-6H3,(H2,71,83)(H,72,90)(H,73,93)(H,74,95)(H,75,91)(H,76,97)(H,77,94)(H,78,96)(H,79,92)(H,84,85)(H,86,87)(H,88,89)(H,100,101)(H2,102,103,104)/t35-,36-,41-,42-,43-,44-,45-,46-,47-,48-,49-,54-,55-/m0/s1
InChIKey: FOSUHZNVGWOSJD-VBIHGRSYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

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
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)

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References

1	The Role of 4-phosphonodifluoromethyl- and 4-phosphono-phenylalanine in the selectivity and cellular uptake of SH2 domain ligands, Bioorg. Med. Chem. Lett. 7(14):1909-1914 (1997).