ABT-102

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Search structure


Synonyms	Abt-102
Status
Molecule Category	UNKNOWN
UNII	J0YBN3USJN


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70

Structure


InChI Key	TYOYXJNGINZFET-GOSISDBHSA-N
Smiles	CC(C)(C)c1ccc2c(c1)CC[C@H]2NC(=O)Nc1cccc2[nH]ncc12
InChI	InChI=1S/C21H24N4O/c1-21(2,3)14-8-9-15-13(11-14)7-10-18(15)24-20(26)23-17-5-4-6-19-16(17)12-22-25-19/h4-6,8-9,11-12,18H,7,10H2,1-3H3,(H,22,25)(H2,23,24,26)/t18-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C21H24N4O
Molecular Weight	348.45
AlogP	4.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	69.81
Molecular species	NEUTRAL
Aromatic Rings	3.0
Heavy Atoms	26.0

Bioactivity

Mechanism of Action	Action	Reference
Vanilloid receptor antagonist	ANTAGONIST	PubMed


Protein: Vanilloid receptor Description: Transient receptor potential cation channel subfamily V member 1 Organism : Homo sapiens Q8NER1 ENSG00000196689

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Ion channel Voltage-gated ion channel Transient receptor potential channel	-	1-4	-	0	98

Assay Description	Organism	Bioactivity	Reference
Blockade of human TRPV1 receptor assessed as inhibition of capsaicin-induced calcium flux	Homo sapiens	4.0 nM
Blockade of N-arachidonoyl-dopamine-induced activation of TRPV1	None	3.0 nM
Blockade of pH 5.5-induced activation of TRPV1	None	0.7 nM
Inhibition of human TRPV1	Homo sapiens	4.0 nM
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as capsaicin-induced calcium flux by FLIPR assay	Homo sapiens	4.0 nM
Antagonist activity against human TRPV1 expressed in HEK293 cells assessed as ph 5.0-induced calcium flux at 30 uM by FLIPR assay	Homo sapiens	98.0 %
Antagonist activity at human TRPV1 expressed in CHO-K1 cells assessed as inhibition of capsaicin-induced Ca2+ response treated with compound 6 mins prior to capsaicin addition and measured after overnight incubation by FLIPR assay	Homo sapiens	0.3 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL398338
FDA SRS	J0YBN3USJN
PubChem	11256560
SureChEMBL	SCHEMBL1857275
ZINC	ZINC000028964600

CONTENTS

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).