Details of the Drug

General Information of Drug (ID: DM5L9I2)

Drug Name
APP-018
Synonyms D-4F; Apolipoprotein A1 mimetic (atherosclerosis), Bruin Pharma; Apolipoprotein A1 mimetic (atherosclerosis),Novartis
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Discontinued in Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 2310.6
Logarithm of the Partition Coefficient (xlogp) -8
Rotatable Bond Count (rotbonds) 75
Hydrogen Bond Donor Count (hbonddonor) 29
Hydrogen Bond Acceptor Count (hbondacc) 32
Chemical Identifiers
Formula
C114H156N24O28
IUPAC Name
(4R)-4-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-carboxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-6-aminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-5-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-6-amino-1-[[(2R)-1-[[(2R)-1-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-oxopentanoic acid
Canonical SMILES
C[C@H](C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H](CC2=CC=C(C=C2)O)C(=O)N[C@H](CC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](C(C)C)C(=O)N[C@H](C)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CC3=CC=CC=C3)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC5=CC=CC=C5)NC(=O)[C@@H](CC6=CNC7=CC=CC=C76)NC(=O)[C@@H](CC(=O)O)NC(=O)C
InChI
InChI=1S/C114H156N24O28/c1-64(2)96(114(166)123-67(5)98(150)125-83(48-50-93(143)144)105(157)126-80(41-23-27-53-117)104(156)133-86(57-71-33-15-9-16-34-71)107(159)128-79(40-22-26-52-116)103(155)130-82(47-49-92(141)142)102(154)122-65(3)99(151)131-84(97(119)149)55-69-29-11-7-12-30-69)138-106(158)81(42-24-28-54-118)129-113(165)91(62-95(147)148)137-110(162)88(59-73-43-45-75(140)46-44-73)134-109(161)85(56-70-31-13-8-14-32-70)132-100(152)66(4)121-101(153)78(39-21-25-51-115)127-108(160)87(58-72-35-17-10-18-36-72)135-111(163)89(60-74-63-120-77-38-20-19-37-76(74)77)136-112(164)90(61-94(145)146)124-68(6)139/h7-20,29-38,43-46,63-67,78-91,96,120,140H,21-28,39-42,47-62,115-118H2,1-6H3,(H2,119,149)(H,121,153)(H,122,154)(H,123,166)(H,124,139)(H,125,150)(H,126,157)(H,127,160)(H,128,159)(H,129,165)(H,130,155)(H,131,151)(H,132,152)(H,133,156)(H,134,161)(H,135,163)(H,136,164)(H,137,162)(H,138,158)(H,141,142)(H,143,144)(H,145,146)(H,147,148)/t65-,66-,67-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,96-/m1/s1
InChIKey
ZKKBZMXTFBAQLP-INNXVHPBSA-N
Cross-matching ID
PubChem CID
72941823
CAS Number
452782-06-8
TTD ID
D03FPA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Apolipoprotein A-I (APOA1) TT7GN3U APOA1_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Apolipoprotein A-I (APOA1) DTT APOA1 8.72E-01 -0.03 -0.45
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800022118)
2 Apolipoprotein A-I and its mimetics for the treatment of atherosclerosis. Curr Opin Investig Drugs. 2010 September; 11(9): 989-996.