Details of the Drug

General Information of Drug (ID: DMYZO37)

Drug Name

Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu

Synonyms

CHEMBL414123; Glu-Pro-Gln-pTyr-Glu-Glu-Ile-Pro-Ile-Tyr-Leu; BDBM50289749; 147612-86-0

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)

1473.5

Logarithm of the Partition Coefficient (xlogp)

-2.5

Rotatable Bond Count (rotbonds)

43

Hydrogen Bond Donor Count (hbonddonor)

17

Hydrogen Bond Acceptor Count (hbondacc)

25

Chemical Identifiers

Formula: C66H97N12O24P
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-phosphonooxyphenyl)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)OP(=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/C66H97N12O24P/c1-7-35(5)54(63(94)73-46(32-37-13-17-39(79)18-14-37)60(91)74-47(66(97)98)31-34(3)4)75-62(93)49-12-10-30-78(49)65(96)55(36(6)8-2)76-58(89)44(24-28-53(85)86)69-56(87)43(23-27-52(83)84)70-59(90)45(33-38-15-19-40(20-16-38)102-103(99,100)101)72-57(88)42(22-25-50(68)80)71-61(92)48-11-9-29-77(48)64(95)41(67)21-26-51(81)82/h13-20,34-36,41-49,54-55,79H,7-12,21-33,67H2,1-6H3,(H2,68,80)(H,69,87)(H,70,90)(H,71,92)(H,72,88)(H,73,94)(H,74,91)(H,75,93)(H,76,89)(H,81,82)(H,83,84)(H,85,86)(H,97,98)(H2,99,100,101)/t35-,36-,41-,42-,43-,44-,45-,46-,47-,48-,49-,54-,55-/m0/s1
InChIKey: DLNQPUNIZRZGQD-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).