General Information of the Compound
Compound ID
CP0150571
Compound Name
(1S,3aS,3bS,5aR,9aR,9bS,11aS)-N,N-diethyl-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,5,5a,8,9,9b,10,11-dodecahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
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Synonyms
2420-97-5 (cadmium salt)
4-Carboxytoluene
4-MA
4-Methyl-Benzoic Acid
4-Methylbenzoic acid
4-MethylbenzoicAcid
4-Toluic acid
4-methylbenzic acid
4MA
99-94-5
A26GBX5SSV
AI3-15627
BRN 0507600
Benzoic acid, 4-methyl-
CHEBI:36635
Crithmic acid
Crithminic acid
EINECS 202-803-3
LPNBBFKOUUSUDB-UHFFFAOYSA-N
NSC 2215
P-TOLUIC ACID
Toluate
Toluenecarboxylic acid
UNII-A26GBX5SSV
p-Carboxytoluene
p-Methylbenzoic acid
p-Toluate
p-Toluic acid, 98%
p-Toluylic acid
p-toluicacid
para toluic acid
para-Toluic acid
rho-toluic acid
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Structure
Formula
C24H40N2O2
Molecular Weight
388.596
Canonical SMILES
CCN(CC)C(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4N(C)C(=O)CC[C@]4(C)[C@H]3CC[C@]12C
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InChI
InChI=1S/C24H40N2O2/c1-6-26(7-2)22(28)19-10-9-17-16-8-11-20-24(4,15-13-21(27)25(20)5)18(16)12-14-23(17,19)3/h16-20H,6-15H2,1-5H3/t16-,17-,18-,19+,20+,23-,24+/m0/s1
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InChIKey
GNWBLLYJQXKPIP-ZOGIJGBBSA-N
Physicochemical Property
logP
4.3344
Rotatable Bonds
3
Heavy Atom Count
28
Polar Areas
40.62
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Complexity
28

"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: 6917653
SID: 16857208
ChEMBL ID
CHEMBL2298601
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: PT01430, 3-oxo-5-alpha-steroid 4-dehydrogenase 1
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000119 DU145
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 4.14 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 1.7 nM
2 Ki = 3 nM
3 Ki = 5 nM
Protein ID: PT01489, 3-oxo-5-alpha-steroid 4-dehydrogenase 2
 Protein Info 
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000420 SW13
 Cell Line Info 
Homo sapiens (Human)  1
1
IC50 = 7.48 nM
 Bioactivity Info 
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 0.23 nM
2 IC50 = 1.9 nM
3 IC50 = 8.6 nM
4 Ki = 2 nM
Clinical Information about the Compound
Drug 1 ( 4-MA )
Drug Name 4-MA