ID: ALA4103740

Max Phase: Preclinical

Molecular Formula: C36H43N7O6S

Molecular Weight: 701.85

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC(C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1

Standard InChI:  InChI=1S/C36H43N7O6S/c1-21(2)31(34(49)41-27(7-5-19-39-36(37)38)32(47)35-42-26-6-3-4-8-29(26)50-35)43-33(48)28(20-23-11-16-25(45)17-12-23)40-30(46)18-13-22-9-14-24(44)15-10-22/h3-4,6,8-12,14-17,21,27-28,31,44-45H,5,7,13,18-20H2,1-2H3,(H,40,46)(H,41,49)(H,43,48)(H4,37,38,39)/t27-,28-,31-/m0/s1

Standard InChI Key:  OMJFPKKWFFRADK-QYDYLWNGSA-N

Associated Targets(Human)

Transmembrane protease serine 6 209 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Matriptase 677 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Plasma 6361 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: 701.85Molecular Weight (Monoisotopic): 701.2996AlogP: 3.14#Rotatable Bonds: 17
Polar Surface Area: 219.62Molecular Species: BASEHBA: 9HBD: 8
#RO5 Violations: 2HBA (Lipinski): 13HBD (Lipinski): 9#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.20CX Basic pKa: 11.60CX LogP: 2.96CX LogD: 1.77
Aromatic Rings: 4Heavy Atoms: 50QED Weighted: 0.04Np Likeness Score: -0.27

References

1. St-Georges C, Désilets A, Béliveau F, Ghinet M, Dion SP, Colombo É, Boudreault PL, Najmanovich RJ, Leduc R, Marsault É..  (2017)  Modulating the selectivity of matriptase-2 inhibitors with unnatural amino acids.,  129  [PMID:28219045] [10.1016/j.ejmech.2017.02.006]

Source