US8552202, Compound 6

ID: ALA3648402

Chembl Id: CHEMBL3648402

PubChem CID: 58101974

Max Phase: Preclinical

Molecular Formula: C22H27ClN2O4

Molecular Weight: 418.92

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  C[C@H]1CC[C@H]([C@H](NC(=O)c2ccccc2)C(=O)N2C[C@@H](Cl)[C@H]3OCC(=O)[C@H]32)CC1

Standard InChI:  InChI=1S/C22H27ClN2O4/c1-13-7-9-14(10-8-13)18(24-21(27)15-5-3-2-4-6-15)22(28)25-11-16(23)20-19(25)17(26)12-29-20/h2-6,13-14,16,18-20H,7-12H2,1H3,(H,24,27)/t13-,14-,16-,18+,19-,20-/m1/s1

Standard InChI Key:  ZFKPOKNTFMTPJB-VHYIGOAFSA-N

Associated Targets(Human)

CTSB Tchem Cathepsin B (3822 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CTSS Tchem Cathepsin S (3285 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CTSK Tchem Cathepsin K (3011 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CTSL Tclin Cathepsin L (3852 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CTSV Tchem Cathepsin L2 (273 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

Calculated Properties

Molecular Weight: 418.92Molecular Weight (Monoisotopic): 418.1659AlogP: 2.40#Rotatable Bonds: 4
Polar Surface Area: 75.71Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.07CX LogD: 3.07
Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.76Np Likeness Score: 0.00

References

1.  (2013)  Furo[3, 2-B] pyrrol-3-ones as cathespin S inhibitors, 

Source

Source(1):