Details of the Drug

General Information of Drug (ID: DM4BZEC)

Drug Name
GCCSHPACAGNNQHIC*
Synonyms CHEMBL437423; GCCSHPACAGNNQHIC*
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 1613.8
Logarithm of the Partition Coefficient (xlogp) -10.4
Rotatable Bond Count (rotbonds) 48
Hydrogen Bond Donor Count (hbonddonor) 26
Hydrogen Bond Acceptor Count (hbondacc) 27
Chemical Identifiers
Formula
C61H96N24O20S4
IUPAC Name
(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[(2-aminoacetyl)amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-N-[(2S)-1-[[(2S,3S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]pentanediamide
Canonical SMILES
CC[C@H](C)[C@@H](C(=O)N[C@@H](CS)C(=O)N)NC(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC(=O)N)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC3=CN=CN3)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN
InChI
InChI=1S/C61H96N24O20S4/c1-5-26(2)47(60(104)81-37(20-106)48(66)92)84-54(98)32(11-29-16-67-24-70-29)77-51(95)31(8-9-42(63)87)76-53(97)34(14-44(65)89)78-52(96)33(13-43(64)88)74-46(91)18-69-49(93)27(3)72-56(100)39(22-108)82-50(94)28(4)73-59(103)41-7-6-10-85(41)61(105)35(12-30-17-68-25-71-30)79-55(99)36(19-86)80-58(102)40(23-109)83-57(101)38(21-107)75-45(90)15-62/h16-17,24-28,31-41,47,86,106-109H,5-15,18-23,62H2,1-4H3,(H2,63,87)(H2,64,88)(H2,65,89)(H2,66,92)(H,67,70)(H,68,71)(H,69,93)(H,72,100)(H,73,103)(H,74,91)(H,75,90)(H,76,97)(H,77,95)(H,78,96)(H,79,99)(H,80,102)(H,81,104)(H,82,94)(H,83,101)(H,84,98)/t26-,27-,28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,47-/m0/s1
InChIKey
UCMCIMRDJCGRNT-KLMBZYLCSA-N
Cross-matching ID
PubChem CID
44274422
TTD ID
D02LWF

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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-2 (CHRNB2) DTT CHRNB2 7.10E-08 -0.15 -0.85
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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