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CXCR3 Antagonist 6c

AlkaPlorer ID: AK005125

Synonym: None

IUPAC Name: 4-[2-[(3-chlorobenzoyl)amino]-4-[2-(2,4-dichlorophenyl)ethylcarbamoyl]phenyl]-N-ethyl-1,4-diazepane-1-carboxamide

Structure

SMILES: CCNC(=O)N1CCCN(CC1)C2=C(C=C(C=C2)C(=O)NCCC3=C(C=C(C=C3)Cl)Cl)NC(=O)C4=CC(=CC=C4)Cl

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InChI: InChI=1S/C30H32Cl3N5O3/c1-2-34-30(41)38-14-4-13-37(15-16-38)27-10-8-22(18-26(27)36-29(40)21-5-3-6-23(31)17-21)28(39)35-12-11-20-7-9-24(32)19-25(20)33/h3,5-10,17-19H,2,4,11-16H2,1H3,(H,34,41)(H,35,39)(H,36,40)

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InChIKey: VPDHCRDNIQTCFU-UHFFFAOYSA-N

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Source

Species Genus Family Order Class Phylum Kingdom Domain

Properties Information

Molecule Weight: 616.9770000000002

TPSA？: 93.78

MolLogP？: 6.113200000000006

Number of H-Donors: 3

Number of H-Acceptors: 4

RingCount: 4

Activities Information

Organism Target Name Standard Type Standard Value Standard Units doi
Homo sapiens Alpha-2b adrenergic receptor Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens Beta-2 adrenergic receptor Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens C-C chemokine receptor type 1 Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens C-C chemokine receptor type 2 Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens C-C chemokine receptor type 4 Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens C-X-C chemokine receptor type 3 IC50 20.0 nM 10.1016/j.bmcl.2005.09.020
Homo sapiens C-X-C chemokine receptor type 3 IC50 60.0 nM 10.1016/j.bmcl.2005.09.020
Homo sapiens C-X-C chemokine receptor type 3 IC50 63.1 nM 10.1021/acs.jmedchem.5b01337
Homo sapiens C-X-C chemokine receptor type 3 IC50 100.0 nM 10.1016/j.bmcl.2005.09.020
Homo sapiens C-X-C chemokine receptor type 3 IC50 100.0 nM 10.1021/acs.jmedchem.5b01337
Homo sapiens Dopamine D1 receptor Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens Dopamine D2 receptor Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens Dopamine D3 receptor Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens Dopamine D4 receptor Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens Interleukin-8 receptor A Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens Interleukin-8 receptor B Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens Muscarinic acetylcholine receptor M1 Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens Muscarinic acetylcholine receptor M2 Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020
Homo sapiens Serotonin 1a (5-HT1a) receptor Inhibition 50.0 % 10.1016/j.bmcl.2005.09.020

Metabolism Information