General Information of the Compound
Compound ID
CP0091289
Compound Name
(2E,4E)-3-Methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopropyl]-penta-2,4-dienoic acid
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Synonyms
(+)-VTP-194204
(2E,4E)-3-Methyl-5-[(1S,2S)-2-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopropyl]-penta-2,4-dienoic acid
220619-73-8
3-Methyl-5-[2-methyl-2-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopropyl]-penta-2,4-dienoic acid
877M97Z38Y
AGN 4204
BDBM50101445
CHEMBL75133
DB11806
IRX-4204
IRX4204
KB-145960
MolPort-042-665-869
SCHEMBL3437269
UNII-877M97Z38Y
VTP 194204
VTP-194204
ZINC1550770
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Structure
Formula
C24H32O2
Molecular Weight
352.518
Canonical SMILES
C\C(\C=C\[C@@H]1C[C@]1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C/C(O)=O
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InChI
InChI=1S/C24H32O2/c1-16(13-21(25)26)7-8-18-15-24(18,6)17-9-10-19-20(14-17)23(4,5)12-11-22(19,2)3/h7-10,13-14,18H,11-12,15H2,1-6H3,(H,25,26)/b8-7+,16-13+/t18-,24-/m1/s1
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InChIKey
BOOOLEGQBVUTKC-NVQSDHBMSA-N
CAS
220619-73-8
Physicochemical Property
logP
5.9003
Rotatable Bonds
4
Heavy Atom Count
26
Polar Areas
37.3
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
26

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 9863341
SID: 14852071
ChEMBL ID
CHEMBL75133
DrugBank ID
DB11806
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01930, Retinoic acid receptor RXR-alpha
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000044 CV-1
 Cell Line Info 
Chlorocebus aethiops (Green monkey)  1
1
IC50 = 6 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 Kd = 0.4 nM
Clinical Information about the Compound
Drug 1 ( IRX4204 )
Drug Name IRX4204
Company Io Therapeutics
Indication
Prostate cancer
Phase 1
Breast cancer
Phase 1
Pancreatic cancer
Phase 1
Non-small-cell lung cancer
Phase 1
Target(s)
Retinoic acid receptor RXR-gamma (RXRG)
 Target Info 
Modulator