R116010   Click here for help

GtoPdb Ligand ID: 11380

Synonyms: NIL6PST6V7
Compound class: Synthetic organic
Comment: R116010 is a CYP26A1 inhibitor [1]. It inhibits metabolism of all-trans-retinoic acid.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 74.22
Molecular weight 377.17
XLogP 3.51
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES C[C@@H]([C@@H](n1cncc1)c1ccc(cc1)Nc1nc2c(s1)cccc2)N(C)C
Isomeric SMILES C[C@@H]([C@@H](n1cncc1)c1ccc(cc1)Nc1nc2c(s1)cccc2)N(C)C
InChI InChI=1S/C21H23N5S/c1-15(25(2)3)20(26-13-12-22-14-26)16-8-10-17(11-9-16)23-21-24-18-6-4-5-7-19(18)27-21/h4-15,20H,1-3H3,(H,23,24)/t15-,20+/m0/s1
InChI Key WGVPSTQRQHGEEP-MGPUTAFESA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-[(1S,2S)-2-(dimethylamino)-1-imidazol-1-ylpropyl]phenyl]-1,3-benzothiazol-2-amine
Synonyms Click here for help
NIL6PST6V7
Database Links Click here for help
CAS Registry No. 201410-54-0 (source: PubChem)
GtoPdb PubChem SID 440816749
PubChem CID 44391783
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