ID: ALA5287905

Max Phase: Preclinical

Molecular Formula: C18H19NO4S2

Molecular Weight: 377.49

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](C(=O)O)C(C)C)s2)cc1

Standard InChI:  InChI=1S/C18H19NO4S2/c1-12(2)17(18(20)21)19-25(22,23)16-11-10-15(24-16)9-8-14-6-4-13(3)5-7-14/h4-7,10-12,17,19H,1-3H3,(H,20,21)/t17-/m0/s1

Standard InChI Key:  MAMDBBMJAYDZQJ-KRWDZBQOSA-N

Associated Targets(Human)

Matrix metalloproteinase 9 6779 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

Properties

Molecular Weight: 377.49Molecular Weight (Monoisotopic): 377.0756AlogP: 2.84#Rotatable Bonds: 5
Polar Surface Area: 83.47Molecular Species: ACIDHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 2.98CX Basic pKa: CX LogP: 4.45CX LogD: 0.96
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.79Np Likeness Score: -0.98

References

1. Mondal S, Adhikari N, Banerjee S, Amin SA, Jha T..  (2020)  Matrix metalloproteinase-9 (MMP-9) and its inhibitors in cancer: A minireview.,  194  [PMID:32224379] [10.1016/j.ejmech.2020.112260]

Source