Details of the Drug

General Information of Drug (ID: DMTMJAI)

Drug Name

C(-GRGDfL-)

Synonyms

CHEMBL235999

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

645.7

Logarithm of the Partition Coefficient (xlogp)

-1.5

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C29H43N9O8
IUPAC Name: 2-[(2S,5R,8S,14S)-5-benzyl-14-[3-(diaminomethylideneamino)propyl]-8-(2-methylpropyl)-3,6,9,12,15,18-hexaoxo-1,4,7,10,13,16-hexazacyclooctadec-2-yl]acetic acid
Canonical SMILES: CC(C)C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)N1)CC2=CC=CC=C2)CC(=O)O)CCCN=C(N)N
InChI: InChI=1S/C29H43N9O8/c1-16(2)11-19-26(44)34-14-22(39)35-18(9-6-10-32-29(30)31)25(43)33-15-23(40)36-21(13-24(41)42)28(46)38-20(27(45)37-19)12-17-7-4-3-5-8-17/h3-5,7-8,16,18-21H,6,9-15H2,1-2H3,(H,33,43)(H,34,44)(H,35,39)(H,36,40)(H,37,45)(H,38,46)(H,41,42)(H4,30,31,32)/t18-,19-,20+,21-/m0/s1
InChIKey: VRTNUMBPIBDYLD-BURNTYAHSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-5 (ITGA5)	TTHIZP9	ITA5_HUMAN	Inhibitor	[1]
Integrin alpha-V (ITGAV)	TTT1R2L	ITAV_HUMAN	Inhibitor	[1]
Integrin beta-1 (ITGB1)	TTBVIQC	ITB1_HUMAN	Inhibitor	[1]
ITGB3 messenger RNA (ITGB3 mRNA)	TTJA1ZO	ITB3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Multiple N-methylation by a designed approach enhances receptor selectivity. J Med Chem. 2007 Nov 29;50(24):5878-81.