BRD9539   

GtoPdb Ligand ID: 7375

Synonyms: BRD 9539 | BRD-9539
Compound class: Synthetic organic
Comment: BRD9539 may be the active form of BRD4770 in vivo (see [1]) .
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 8
Topological polar surface area 84.22
Molecular weight 399.16
XLogP 4.92
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1ccccc1)Nc1nc2c(n1CCCc1ccccc1)ccc(c2)C(=O)O
Isomeric SMILES O=C(c1ccccc1)Nc1nc2c(n1CCCc1ccccc1)ccc(c2)C(=O)O
InChI InChI=1S/C24H21N3O3/c28-22(18-11-5-2-6-12-18)26-24-25-20-16-19(23(29)30)13-14-21(20)27(24)15-7-10-17-8-3-1-4-9-17/h1-6,8-9,11-14,16H,7,10,15H2,(H,29,30)(H,25,26,28)
InChI Key WPXMEOBILYVKBC-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
2-benzamido-1-(3-phenylpropyl)-1H-1,3-benzodiazole-5-carboxylic acid
Synonyms
BRD 9539 | BRD-9539
Database Links
GtoPdb PubChem SID 178103947
PubChem CID 73755260
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