Details of the Drug

General Information of Drug (ID: DM78I2W)

Drug Name

FGGFTGARKSARKL

Synonyms

CHEMBL437915; FGGFTGARKSARKL

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)

1494.7

Logarithm of the Partition Coefficient (xlogp)

-5.9

Rotatable Bond Count (rotbonds)

51

Hydrogen Bond Donor Count (hbonddonor)

23

Hydrogen Bond Acceptor Count (hbondacc)

21

Chemical Identifiers

Formula: C67H111N23O16
IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]hexanamide
Canonical SMILES: C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)CNC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)N)O
InChI: InChI=1S/C67H111N23O16/c1-37(2)30-48(55(71)96)88-61(102)44(22-12-14-26-68)86-60(101)47(25-17-29-77-67(74)75)85-57(98)39(4)82-64(105)50(36-91)89-62(103)45(23-13-15-27-69)87-59(100)46(24-16-28-76-66(72)73)84-56(97)38(3)81-52(94)35-80-65(106)54(40(5)92)90-63(104)49(32-42-20-10-7-11-21-42)83-53(95)34-78-51(93)33-79-58(99)43(70)31-41-18-8-6-9-19-41/h6-11,18-21,37-40,43-50,54,91-92H,12-17,22-36,68-70H2,1-5H3,(H2,71,96)(H,78,93)(H,79,99)(H,80,106)(H,81,94)(H,82,105)(H,83,95)(H,84,97)(H,85,98)(H,86,101)(H,87,100)(H,88,102)(H,89,103)(H,90,104)(H4,72,73,76)(H4,74,75,77)/t38-,39-,40+,43-,44-,45-,46-,47-,48-,49-,50-,54-/m0/s1
InChIKey: LZQNOYOFRMAEJW-SYMNRJDYSA-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
Nociceptin receptor (OPRL1)	DTT	OPRL1	1.75E-01	0.05	0.25

Molecular Expression Atlas (MEA)

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References

1	Structure-activity studies on nociceptin analogues: ORL1 receptor binding and biological activity of cyclic disulfide-containing analogues of nocic... J Med Chem. 2001 Nov 8;44(23):4015-8.