ID: ALA1809260

Max Phase: Preclinical

Molecular Formula: C26H40N10O3S

Molecular Weight: 572.74

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  N=C(N)NCCC[C@H](NCc1ccc(C(=N)N)cc1)C(=O)[C@@H](CCCNC(=N)N)NS(=O)(=O)Cc1ccccc1

Standard InChI:  InChI=1S/C26H40N10O3S/c27-24(28)20-12-10-18(11-13-20)16-35-21(8-4-14-33-25(29)30)23(37)22(9-5-15-34-26(31)32)36-40(38,39)17-19-6-2-1-3-7-19/h1-3,6-7,10-13,21-22,35-36H,4-5,8-9,14-17H2,(H3,27,28)(H4,29,30,33)(H4,31,32,34)/t21-,22+/m0/s1

Standard InChI Key:  NUFYRQVPEAXSPJ-FCHUYYIVSA-N

Associated Targets(Human)

Transmembrane protease serine 11D 59 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 572.74Molecular Weight (Monoisotopic): 572.3006AlogP: 0.01#Rotatable Bonds: 18
Polar Surface Area: 248.94Molecular Species: BASEHBA: 7HBD: 10
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 13#RO5 Violations (Lipinski): 3
CX Acidic pKa: 8.62CX Basic pKa: 12.23CX LogP: -0.71CX LogD: -6.66
Aromatic Rings: 2Heavy Atoms: 40QED Weighted: 0.07Np Likeness Score: -0.49

References

1. Sielaff F, Böttcher-Friebertshäuser E, Meyer D, Saupe SM, Volk IM, Garten W, Steinmetzer T..  (2011)  Development of substrate analogue inhibitors for the human airway trypsin-like protease HAT.,  21  (16): [PMID:21741839] [10.1016/j.bmcl.2011.06.033]

Source