ID: ALA4115234

Max Phase: Preclinical

Molecular Formula: C13H12ClFN2OS

Molecular Weight: 298.77

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CC[C@@H](N)c1ccc(Cl)c(C(=O)c2nccs2)c1F

Standard InChI:  InChI=1S/C13H12ClFN2OS/c1-2-9(16)7-3-4-8(14)10(11(7)15)12(18)13-17-5-6-19-13/h3-6,9H,2,16H2,1H3/t9-/m1/s1

Standard InChI Key:  HCBBLUHWCVCKQK-SECBINFHSA-N

Associated Targets(non-human)

Genome polyprotein 903 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: 298.77Molecular Weight (Monoisotopic): 298.0343AlogP: 3.58#Rotatable Bonds: 4
Polar Surface Area: 55.98Molecular Species: BASEHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 3HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: 8.70CX LogP: 3.28CX LogD: 1.97
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.88Np Likeness Score: -1.11

References

1.  (2015)  Pharmaceutical compounds, 

Source

Source(1):