Details of the Drug

General Information of Drug (ID: DML9IGY)

Drug Name

FGGFTCARKCARK

Synonyms

CHEMBL442113

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)

1443.7

Logarithm of the Partition Coefficient (xlogp)

-5.7

Rotatable Bond Count (rotbonds)

48

Hydrogen Bond Donor Count (hbonddonor)

23

Hydrogen Bond Acceptor Count (hbondacc)

21

Chemical Identifiers

Formula: C62H102N22O14S2
IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanamide
Canonical SMILES: C[C@H]([C@@H](C(=O)N[C@@H](CS)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](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)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/C62H102N22O14S2/c1-34(51(89)79-42(22-14-26-71-61(67)68)54(92)78-40(50(66)88)20-10-12-24-63)75-58(96)45(32-99)82-56(94)41(21-11-13-25-64)81-55(93)43(23-15-27-72-62(69)70)80-52(90)35(2)76-59(97)46(33-100)83-60(98)49(36(3)85)84-57(95)44(29-38-18-8-5-9-19-38)77-48(87)31-73-47(86)30-74-53(91)39(65)28-37-16-6-4-7-17-37/h4-9,16-19,34-36,39-46,49,85,99-100H,10-15,20-33,63-65H2,1-3H3,(H2,66,88)(H,73,86)(H,74,91)(H,75,96)(H,76,97)(H,77,87)(H,78,92)(H,79,89)(H,80,90)(H,81,93)(H,82,94)(H,83,98)(H,84,95)(H4,67,68,71)(H4,69,70,72)/t34-,35-,36+,39-,40-,41-,42-,43-,44-,45-,46-,49-/m0/s1
InChIKey: APYUYQWYKXKSOW-JOEKKRFNSA-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.