N-((1S,2S)-2-aminocyclohexyl)-4'-((4-oxo-4,5,6,7-tetrahydro-3H-cyclopenta[d]pyrimidin-2-ylthio)methyl)biphenyl-4-sulfonamide

ID: ALA5220816

PubChem CID: 146655062

Max Phase: Preclinical

Molecular Formula: C26H30N4O3S2

Molecular Weight: 510.69

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N[C@H]1CCCC[C@@H]1NS(=O)(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)cc2)cc1

Standard InChI:  InChI=1S/C26H30N4O3S2/c27-22-5-1-2-6-24(22)30-35(32,33)20-14-12-19(13-15-20)18-10-8-17(9-11-18)16-34-26-28-23-7-3-4-21(23)25(31)29-26/h8-15,22,24,30H,1-7,16,27H2,(H,28,29,31)/t22-,24-/m0/s1

Standard InChI Key:  DPPIOMVVZPSRDW-UPVQGACJSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5220816

    ---

Associated Targets(Human)

MMP13 Tchem Matrix metalloproteinase 13 (4133 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
COL2A1 Tbio Collagen alpha-1(II) chain (16 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MMP1 Tchem Matrix metalloproteinase-1 (7046 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MMP2 Tchem Matrix metalloproteinase-2 (6627 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MMP8 Tchem Matrix metalloproteinase 8 (1942 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MMP9 Tchem Matrix metalloproteinase 9 (6779 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: 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: 510.69Molecular Weight (Monoisotopic): 510.1759AlogP: 3.77#Rotatable Bonds: 7
Polar Surface Area: 117.94Molecular Species: BASEHBA: 6HBD: 3
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 7.65CX Basic pKa: 9.37CX LogP: 3.25CX LogD: 2.97
Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.33Np Likeness Score: -1.32

References

1. Fuerst R, Choi JY, Knapinska AM, Cameron MD, Ruiz C, Delmas A, Sundrud MS, Fields GB, Roush WR..  (2022)  Development of a putative Zn2+-chelating but highly selective MMP-13 inhibitor.,  76  [PMID:36202189] [10.1016/j.bmcl.2022.129014]

Source