Details of the Drug

General Information of Drug (ID: DMJ0ICN)

Drug Name

GCCSNPVCHLEHSNLC*

Synonyms

CHEMBL265198; GCCSNPVCHLEHSNLC*

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)

1715

Logarithm of the Partition Coefficient (xlogp)

-10.4

Rotatable Bond Count (rotbonds)

52

Hydrogen Bond Donor Count (hbonddonor)

27

Hydrogen Bond Acceptor Count (hbondacc)

29

Chemical Identifiers

Formula: C67H107N23O22S4
IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CC2=CN=CN2)NC(=O)[C@H](CS)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN
InChI: InChI=1S/C67H107N23O22S4/c1-29(2)12-35(55(100)77-34(9-10-51(96)97)54(99)80-38(15-33-20-73-28-75-33)58(103)84-41(21-91)60(105)82-39(16-48(69)93)59(104)79-36(13-30(3)4)56(101)86-43(23-113)53(71)98)78-57(102)37(14-32-19-72-27-74-32)81-63(108)46(26-116)88-66(111)52(31(5)6)89-65(110)47-8-7-11-90(47)67(112)40(17-49(70)94)83-61(106)42(22-92)85-64(109)45(25-115)87-62(107)44(24-114)76-50(95)18-68/h19-20,27-31,34-47,52,91-92,113-116H,7-18,21-26,68H2,1-6H3,(H2,69,93)(H2,70,94)(H2,71,98)(H,72,74)(H,73,75)(H,76,95)(H,77,100)(H,78,102)(H,79,104)(H,80,99)(H,81,108)(H,82,105)(H,83,106)(H,84,103)(H,85,109)(H,86,101)(H,87,107)(H,88,111)(H,89,110)(H,96,97)/t34-,35-,36-,37-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-,52-/m0/s1
InChIKey: MLPOWHAMUPIMTC-XCQLYXDWSA-N

Cross-matching ID

PubChem CID: 44274190
TTD ID: D0UH8F

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Neuronal acetylcholine receptor alpha-7 (CHRNA7)	TTLA931	ACHA7_HUMAN	Inhibitor	[1]
Neuronal acetylcholine receptor beta-2 (CHRNB2)	TT5KPZR	ACHB2_HUMAN	Inhibitor	[1]
Neuronal acetylcholine receptor beta-4 (CHRNB4)	TTTVAFQ	ACHB4_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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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
Neuronal acetylcholine receptor beta-4 (CHRNB4)	DTT	CHRNB4	8.30E-01	9.66E-03	0.06
Neuronal acetylcholine receptor beta-2 (CHRNB2)	DTT	CHRNB2	7.10E-08	-0.15	-0.85

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Neuronal nicotinic acetylcholine receptors: structural revelations, target identifications, and therapeutic inspirations. J Med Chem. 2005 Jul 28;48(15):4705-45.