ER-36009

HCID 10172878

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Basic information

CAS: 187400-31-3
Standard SMILES: CC1(C)CCC(C)(C)c2nc(-c3csc(-c4ccc(C(=O)O)cc4)n3)cnc21
InChIKey: RLBKELXRLMNRJB-UHFFFAOYSA-N
Molecular formula: C22H23N3O2S
Average molar mass: 393.5 g/mol
Monoisotopic mass: 393.15109816

Overview

an RARgamma agonist; structure in first source

Names & identifiers

Preferred name: ER-36009
IUPAC: 4-[4-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1,3-thiazol-2-yl]benzoic acid

Names & synonyms

ER-3600944X4BU4PFMBenzoic acid, 4-(4-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-quinoxalinyl)-2-thiazolyl)-187400-31-3ER 360094-(4-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-quinoxalinyl)-1,3-thiazol-2-yl)benzoic acidER36009RefChem:97195UNII-44X4BU4PFMCHEMBL3363114-[4-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)-1,3-thiazol-2-yl]benzoic AcidSCHEMBL20178902

Show more names

BDBM50084830Q272587724-[4-(5,5,8,8-Tetramethyl-5,6,7,8-tetrahydro-quinoxalin-2-yl)-thiazol-2-yl]-benzoic acid

Database identifiers

CAS: 187400-31-3
PubChem CID: 10172878
ChEMBL: CHEMBL336311
UNII: 44X4BU4PFM
Nikkaji: J1.270.605G

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 104 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 6
Rotatable bonds: 3
Heavy atoms: 28
Formal charge: 0
Complexity: 588

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