ID: ALA5279198

Max Phase: Preclinical

Molecular Formula: C27H25N5O3

Molecular Weight: 467.53

Associated Items:

Representations

Canonical SMILES:  N=C(N)c1ccc(Oc2cc(Oc3ccc(CN)cc3)cc(Oc3ccc(C(=N)N)cc3)c2)cc1

Standard InChI:  InChI=1S/C27H25N5O3/c28-16-17-1-7-20(8-2-17)33-23-13-24(34-21-9-3-18(4-10-21)26(29)30)15-25(14-23)35-22-11-5-19(6-12-22)27(31)32/h1-15H,16,28H2,(H3,29,30)(H3,31,32)

Standard InChI Key:  RXXCBUJREGMALF-UHFFFAOYSA-N

Associated Targets(Human)

Matriptase 677 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: 467.53Molecular Weight (Monoisotopic): 467.1957AlogP: 5.09#Rotatable Bonds: 9
Polar Surface Area: 153.45Molecular Species: BASEHBA: 6HBD: 5
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 8#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 11.97CX LogP: 3.44CX LogD: -3.22
Aromatic Rings: 4Heavy Atoms: 35QED Weighted: 0.17Np Likeness Score: -0.06

References

1. Hammerschmidt SJ, Maus H, Weldert AC, Gütschow M, Kersten C..  (2023)  Improving binding entropy by higher ligand symmetry? - A case study with human matriptase.,  14  (5): [PMID:37252099] [10.1039/d3md00125c]

Source