US8969333, YW3-88

ID: ALA3682416

Chembl Id: CHEMBL3682416

PubChem CID: 56970293

Max Phase: Preclinical

Molecular Formula: C27H29ClN4O2

Molecular Weight: 477.01

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  N=C(CCl)NCCC[C@H](NC(=O)c1ccc(-c2ccccc2)cc1)C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C27H29ClN4O2/c28-18-25(29)30-17-7-12-24(27(34)31-19-20-8-3-1-4-9-20)32-26(33)23-15-13-22(14-16-23)21-10-5-2-6-11-21/h1-6,8-11,13-16,24H,7,12,17-19H2,(H2,29,30)(H,31,34)(H,32,33)/t24-/m0/s1

Standard InChI Key:  OMRGEFBYEYPGEZ-DEOSSOPVSA-N

Associated Targets(Human)

PADI6 Tbio Protein-arginine deiminase type-6 (6 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: 477.01Molecular Weight (Monoisotopic): 476.1979AlogP: 4.35#Rotatable Bonds: 11
Polar Surface Area: 94.08Molecular Species: BASEHBA: 3HBD: 4
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.96CX LogP: 3.79CX LogD: 1.61
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.14Np Likeness Score: -0.56

References

1.  (2015)  Therapeutic compositions and methods, 

Source

Source(1):