General Information of Drug (ID: DMYAJCG)

Drug Name
Deoxy-Bigchap
Synonyms
Big CHAP, Deoxy; N,N-bis-(3-D-Gluconamidopropyl)deoxycholamide; AC1MTX5H; DTXSID70394140; AN-35629; FT-0629429; N,N -Bis(3-D -gluconamidopropyl)- deoxy-cholamide; N-[3-[4-(3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyl-[3-(2,3,4,5,6-pentahydroxyhexanoylamino)propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 862.1
Logarithm of the Partition Coefficient (xlogp) -2.1
Rotatable Bond Count (rotbonds) 22
Hydrogen Bond Donor Count (hbonddonor) 14
Hydrogen Bond Acceptor Count (hbondacc) 15
Chemical Identifiers
Formula
C42H75N3O15
IUPAC Name
(2R,3S,4R,5R)-N-[3-[[(4R)-4-[(3R,5R,8R,9S,10S,12S,13R,14S,17R)-3,12-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]-[3-[[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoyl]amino]propyl]amino]propyl]-2,3,4,5,6-pentahydroxyhexanamide
Canonical SMILES
C[C@H](CCC(=O)N(CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)CCCNC(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C
InChI
InChI=1S/C42H75N3O15/c1-22(26-9-10-27-25-8-7-23-18-24(48)12-13-41(23,2)28(25)19-31(51)42(26,27)3)6-11-32(52)45(16-4-14-43-39(59)37(57)35(55)33(53)29(49)20-46)17-5-15-44-40(60)38(58)36(56)34(54)30(50)21-47/h22-31,33-38,46-51,53-58H,4-21H2,1-3H3,(H,43,59)(H,44,60)/t22-,23-,24-,25+,26-,27+,28+,29-,30-,31+,33-,34-,35+,36+,37-,38-,41+,42-/m1/s1
InChIKey
OJSUWTDDXLCUFR-HGZMBBKESA-N
Cross-matching ID
PubChem CID
446320
CAS Number
86303-23-3
DrugBank ID
DB01890
TTD ID
D0S4GK

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Peroxisome proliferator-activated receptor alpha (PPARA) TTJ584C PPARA_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
Peroxisome proliferator-activated receptor alpha (PPARA) DTT PPARA 1.74E-01 -0.17 -0.3
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.