2-((5-Bromo-4-(4-cyclopropylnaphthalen-1-yl)-4H-1,2,4-triazol-3-yl)thio)-N-((4-bromophenyl)sulfonyl)acetamide

ID: ALA4756866

Chembl Id: CHEMBL4756866

PubChem CID: 146916761

Max Phase: Preclinical

Molecular Formula: C23H18Br2N4O3S2

Molecular Weight: 622.36

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(CSc1nnc(Br)n1-c1ccc(C2CC2)c2ccccc12)NS(=O)(=O)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C23H18Br2N4O3S2/c24-15-7-9-16(10-8-15)34(31,32)28-21(30)13-33-23-27-26-22(25)29(23)20-12-11-17(14-5-6-14)18-3-1-2-4-19(18)20/h1-4,7-12,14H,5-6,13H2,(H,28,30)

Standard InChI Key:  ACJMZWDXPVFOLG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4756866

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Associated Targets(Human)

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC2A9 Tbio Solute carrier family 2, facilitated glucose transporter member 9 (15 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SLC22A12 Tclin Solute carrier family 22 member 12 (799 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 622.36Molecular Weight (Monoisotopic): 619.9187AlogP: 5.42#Rotatable Bonds: 7
Polar Surface Area: 93.95Molecular Species: ACIDHBA: 7HBD: 1
#RO5 Violations: 2HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 3.12CX Basic pKa: CX LogP: 5.65CX LogD: 4.71
Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.28Np Likeness Score: -1.43

References

1. Zhao T,Meng Q,Sun Z,Chen Y,Ai W,Zhao Z,Kang D,Dong Y,Liang R,Wu T,Pang J,Liu X,Zhan P.  (2020)  Novel Human Urate Transporter 1 Inhibitors as Hypouricemic Drug Candidates with Favorable Druggability.,  63  (19.0): [PMID:32897699] [10.1021/acs.jmedchem.0c00223]
2. Zhang J, Dong Y, Gao S, Zhang X, Liao H, Shi X, Zhang Z, Zhao T, Liang R, Qi D, Wu T, Pang J, Liu X, Zhan P..  (2022)  Design, synthesis and activity evaluation of novel lesinurad analogues containing thienopyrimidinone or pyridine substructure as human urate transporter 1 inhibitors.,  244  [PMID:36219903] [10.1016/j.ejmech.2022.114816]

Source