Molecule

Buloxibutid

AlkaPlorer ID: AK000224

Synonym: None

IUPAC Name: butyl N-[3-[4-(imidazol-1-ylmethyl)phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate

Structure

SMILES: CCCCOC(=O)NS(=O)(=O)C1=C(C=C(S1)CC(C)C)C2=CC=C(C=C2)CN3C=CN=C3

InChI: InChI=1S/C23H29N3O4S2/c1-4-5-12-30-23(27)25-32(28,29)22-21(14-20(31-22)13-17(2)3)19-8-6-18(7-9-19)15-26-11-10-24-16-26/h6-11,14,16-17H,4-5,12-13,15H2,1-3H3,(H,25,27)

InChIKey: XTEOJPUYZWEXFI-UHFFFAOYSA-N

Reference

Design and synthesis of novel monoterpenoid indole alkaloid-like analogues and their antitumour activities in vitro

PubChem CID: 9804984

CAS: 477775-14-7

Source

Species	Genus	Family	Order	Class	Phylum	Kingdom	Domain
None	Delphinium	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota
None	Delphinium	Ranunculaceae	Ranunculales	Magnoliopsida	Streptophyta	Viridiplantae	Eukaryota

Properties Information

Molecule Weight: 475.6360000000002

TPSA？: 90.29

MolLogP？: 5.073400000000004

Number of H-Donors: 1

Number of H-Acceptors: 7

RingCount: 3

Activities Information

Organism	Target Name	Standard Type	Standard Value	Standard Units	doi
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	Ki	0.4	nM	10.1016/j.bmc.2010.03.064
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	Ki	0.4	nM	10.1016/j.bmcl.2015.10.084
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	Ki	0.4	nM	10.1021/acs.jmedchem.8b00294
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	Ki	0.4	nM	10.1021/jm049715t
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	Ki	0.4	nM	10.1021/ml500278g
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	Ki	1.8	nM	10.1016/j.bmc.2022.116790
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	Ki	3.6	nM	10.1016/j.bmc.2022.116804
Homo sapiens	Angiotensin II type 2 (AT-2) receptor	Ki	9.8	nM	10.1016/j.bmcl.2013.12.040
Homo sapiens	Cytochrome P450 1A2	Inhibition	63.0	%	10.1016/j.bmc.2010.03.064
Homo sapiens	Cytochrome P450 2B6	Inhibition	40.0	%	10.1016/j.bmc.2010.03.064
Homo sapiens	Cytochrome P450 2B6	Inhibition	63.0	%	10.1016/j.bmc.2022.116790
Homo sapiens	Cytochrome P450 2C19	Inhibition	37.0	%	10.1016/j.bmc.2010.03.064
Homo sapiens	Cytochrome P450 2C19	Inhibition	96.0	%	10.1016/j.bmc.2022.116790
Homo sapiens	Cytochrome P450 2C8	Inhibition	82.0	%	10.1016/j.bmc.2022.116790
Homo sapiens	Cytochrome P450 2C9	Inhibition	94.0	%	10.1016/j.bmc.2010.03.064
Homo sapiens	Cytochrome P450 2C9	Inhibition	99.0	%	10.1016/j.bmc.2022.116790
Homo sapiens	Cytochrome P450 2D6	Inhibition	90.0	%	10.1016/j.bmc.2022.116790
Homo sapiens	Cytochrome P450 3A4	Inhibition	82.0	%	10.1016/j.bmc.2010.03.064
Homo sapiens	Type-1 angiotensin II receptor	Ki	10000.0	nM	10.1016/j.bmc.2010.03.064
Homo sapiens	Type-1 angiotensin II receptor	Ki	10000.0	nM	10.1016/j.bmc.2022.116790
Homo sapiens	Type-1 angiotensin II receptor	Ki	10000.0	nM	10.1016/j.bmcl.2013.12.040
Homo sapiens	Type-1 angiotensin II receptor	Ki	10000.0	nM	10.1021/acs.jmedchem.8b00294
Homo sapiens	Type-1 angiotensin II receptor	Ki	10000.0	nM	10.1021/ml500278g
Murinae	NG108-15	Activity	1.0	nM	10.1021/jm049715t
Murinae	NG108-15	Activity	1.0	uM	10.1021/jm049715t
Rattus norvegicus	Angiotensin II receptor (AT-1) type-1	Ki	10000.0	nM	10.1021/jm049715t
Rattus norvegicus	Rattus norvegicus	Activity	0.03	mg hr-1 kg-1	10.1021/jm049715t
Rattus norvegicus	Rattus norvegicus	Activity	100.0	uM	10.1021/jm049715t
Rattus norvegicus	Type-1A angiotensin II receptor	Ki	10000.0	nM	10.1016/j.bmc.2008.05.066
Rattus norvegicus	Type-1A angiotensin II receptor	Ki	10000.0	nM	10.1021/acs.jmedchem.9b01780
Rattus norvegicus	Type-1A angiotensin II receptor	Ki	10000.0	nM	10.1021/ml500427r
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	19952.62	nM	10.6019/CHEMBL4651402
Severe acute respiratory syndrome coronavirus 2	SARS-CoV-2	IC50	20000.0	nM	10.6019/CHEMBL4651402
Sus scrofa	Angiotensin type II receptor	Ki	0.4	nM	10.1016/j.bmc.2010.03.064
Sus scrofa	Angiotensin type II receptor	Ki	0.4	nM	10.1016/j.bmc.2022.116790
Sus scrofa	Angiotensin type II receptor	Ki	0.4	nM	10.1016/j.bmcl.2013.12.040
Sus scrofa	Type-1 angiotensin II receptor	Ki	0.4	nM	10.1016/j.bmc.2008.05.066
None	ADMET	F	30.0	%	10.1021/jm049715t
None	ADMET	T1/2	1.0	hr	10.1016/j.bmc.2022.116790
None	ADMET	T1/2	4.0	hr	10.1021/jm049715t
None	Unchecked	IC50	0.4	nM	10.1016/j.bmc.2013.10.017
None	Unchecked	IC50	10000.0	nM	10.1016/j.bmc.2013.10.017
None	Unchecked	Inhibition	89.0	%	10.1016/j.bmc.2022.116790
None	Unchecked	Inhibition	93.0	%	10.1016/j.bmc.2022.116790
None	Unchecked	Ki	0.4	nM	10.1016/j.bmc.2022.116804
None	Unchecked	Ki	0.4	nM	10.1021/acs.jmedchem.9b01780
None	Unchecked	Ki	0.4	nM	10.1021/ml500427r
None	Unchecked	Ki	10000.0	nM	10.1016/j.bmc.2010.03.064
None	Unchecked	Ki	10000.0	nM	10.1016/j.bmcl.2015.10.084
None	Unchecked	Ratio	25000.0	None	10.1021/jm049715t