| Drug Name |
US9132129, Cpd002
|
| Synonyms |
SCHEMBL6122927; CHEMBL3964350; NWMYEMJIPIXUNW-UHFFFAOYSA-N; BDBM179821; US9132129, Cpd002; 2-tert-butoxy-2-[2-methyl-4-(p-tolyl)-6,7,8,9-tetrahydrobenzo[g]quinolin-3-yl]acetic acid; tert-butoxy-(2-methyl-4-p-tolyl-6,7,8,9-tetrahydro-benzo[g]quinolin-3-yl)-acetic acid
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| Drug Type |
Small molecular drug
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| Structure |
|
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3D MOL
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2D MOL
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| #Ro5 Violations (Lipinski): 1 |
Molecular Weight (mw) |
417.5 |
|
| Logarithm of the Partition Coefficient (xlogp) |
6.4 |
| Rotatable Bond Count (rotbonds) |
5 |
| Hydrogen Bond Donor Count (hbonddonor) |
1 |
| Hydrogen Bond Acceptor Count (hbondacc) |
4 |
| Chemical Identifiers |
- Formula
- C27H31NO3
- IUPAC Name
2-[2-methyl-4-(4-methylphenyl)-6,7,8,9-tetrahydrobenzo[g]quinolin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid - Canonical SMILES
-
CC1=CC=C(C=C1)C2=C3C=C4CCCCC4=CC3=NC(=C2C(C(=O)O)OC(C)(C)C)C
- InChI
-
InChI=1S/C27H31NO3/c1-16-10-12-18(13-11-16)24-21-14-19-8-6-7-9-20(19)15-22(21)28-17(2)23(24)25(26(29)30)31-27(3,4)5/h10-15,25H,6-9H2,1-5H3,(H,29,30)
- InChIKey
-
NWMYEMJIPIXUNW-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 69673878
- TTD ID
- D09SDN
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