AZD5672

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Search structure


Synonyms	AZD-5672 Azd 5672 Azd-5672 Azd5672
Status
Molecule Category	UNKNOWN
UNII	61XQN688TW


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

Structure


InChI Key	QOSMEMHKXNNIGG-SSEXGKCCSA-N
Smiles	CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@@H](c2cc(F)cc(F)c2)C2CCN(S(C)(=O)=O)CC2)CC1
InChI	InChI=1S/C31H43F2N3O5S2/c1-4-36(31(37)19-23-5-7-29(8-6-23)42(2,38)39)28-11-14-34(15-12-28)16-13-30(25-20-26(32)22-27(33)21-25)24-9-17-35(18-10-24)43(3,40)41/h5-8,20-22,24,28,30H,4,9-19H2,1-3H3/t30-/m1/s1

Physicochemical Descriptors

Property Name	Value
Molecular Formula	C31H43F2N3O5S2
Molecular Weight	639.83
AlogP	4.07
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	11.0
Polar Surface Area	95.07
Molecular species	BASE
Aromatic Rings	2.0
Heavy Atoms	43.0

Bioactivity

Mechanism of Action	Action	Reference
C-C chemokine receptor type 5 antagonist	ANTAGONIST	PubMed PubMed


Protein: C-C chemokine receptor type 5 Description: C-C chemokine receptor type 5 Organism : Homo sapiens P51681 ENSG00000160791

Targets	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2D Cytochrome P450 2D6	-	23000	-	-	-
Enzyme Cytochrome P450 Cytochrome P450 family 3 Cytochrome P450 family 3A Cytochrome P450 3A4	-	9000	-	-	-
Ion channel Voltage-gated ion channel Potassium channels Voltage-gated potassium channel	-	11000-24000	-	-	-
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor	-	0-1	-	-	-

Assay Description	Organism	Bioactivity	Reference
Displacement of [125I]MIP-1alpha from human recombinant CCR5 expressed in CHO cells	Homo sapiens	0.26 nM
Antagonist activity at CCR5 in allo T cells assessed as inhibition of MIP-1beta-induced chemotaxis	None	0.69 nM

Cross References

Resources	Reference
ChEMBL	CHEMBL1951914
FDA SRS	61XQN688TW
Guide to Pharmacology	7686
SureChEMBL	SCHEMBL2767780
ZINC	ZINC000043101474

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).