Details of the Drug

General Information of Drug (ID: DMX4JN6)

Drug Name

RGDechi

Indication

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

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 5

Molecular Weight (mw)

2060.199

Logarithm of the Partition Coefficient (xlogp)

-19.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C84H134N30O29S
IUPAC Name: 4-[[1-[2-[[2-[[N'-[(4S)-4-amino-5-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-1-[[(2S)-6-amino-1-[[2-[(2S)-2-[[(2S)-1-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-5-oxopentyl]carbamimidoyl]amino]-2-oxoethyl]carbamoyl]pyrrolidin-1-yl]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[2-[3-[5-(4-aminobutyl)-14-(carboxymethyl)-8-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoic acid
Canonical SMILES: C[C@H]([C@@H](C(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCN=C(N)NC(=O)CNC(=O)C4CCCN4C(=O)C(CC(=O)O)NC(=O)C(CC(=O)O)NC(=O)C(CCSC)NC(=O)CCC5C(=O)NC(C(=O)NC(C(=O)NCC(=O)NC(C(=O)N5)CC(=O)O)CCCN=C(N)N)CCCCN)N)O
InChI: InChI=1S/C84H134N30O29S/c1-41(67(127)111-66(42(2)115)82(142)143)99-78(138)56-18-10-27-112(56)62(120)39-97-70(130)45(14-4-6-23-85)103-74(134)50(31-43-36-92-40-98-43)107-79(139)57-19-12-29-114(57)80(140)53(32-58(88)116)108-68(128)44(87)13-8-26-94-84(91)110-61(119)38-96-77(137)55-17-11-28-113(55)81(141)54(35-65(125)126)109-76(136)52(34-64(123)124)106-73(133)49(22-30-144-3)100-59(117)21-20-48-72(132)104-47(15-5-7-24-86)71(131)102-46(16-9-25-93-83(89)90)69(129)95-37-60(118)101-51(33-63(121)122)75(135)105-48/h36,40-42,44-57,66,115H,4-35,37-39,85-87H2,1-3H3,(H2,88,116)(H,92,98)(H,95,129)(H,96,137)(H,97,130)(H,99,138)(H,100,117)(H,101,118)(H,102,131)(H,103,134)(H,104,132)(H,105,135)(H,106,133)(H,107,139)(H,108,128)(H,109,136)(H,111,127)(H,121,122)(H,123,124)(H,125,126)(H,142,143)(H4,89,90,93)(H3,91,94,110,119)/t41-,42+,44-,45-,46?,47?,48?,49?,50-,51?,52?,53-,54?,55?,56-,57-,66-/m0/s1
InChIKey: IJKGLSUZCFGUEG-ODPTYIPQSA-N

Cross-matching ID

PubChem CID: 91936353
TTD ID: D0D4QZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Integrin alpha-V (ITGAV)	TTT1R2L	ITAV_HUMAN	Inhibitor	[1]
ITGB3 messenger RNA (ITGB3 mRNA)	TTJA1ZO	ITB3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Novel and selective alpha(v)beta3 receptor peptide antagonist: design, synthesis, and biological behavior. J Med Chem. 2006 Jun 1;49(11):3416-20.