US9238658, 14

ID: ALA3967632

PubChem CID: 89626969

Max Phase: Preclinical

Molecular Formula: C17H17FN4O2S

Molecular Weight: 360.41

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cnc(NC(=O)N2CCC(c3noc4ccc(F)cc34)CC2)s1

Standard InChI:  InChI=1S/C17H17FN4O2S/c1-10-9-19-16(25-10)20-17(23)22-6-4-11(5-7-22)15-13-8-12(18)2-3-14(13)24-21-15/h2-3,8-9,11H,4-7H2,1H3,(H,19,20,23)

Standard InChI Key:  DGRFZOOMJAHGQS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   -7.8284  -11.0951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6134   -9.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6493   -8.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9376   -7.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777   -7.7931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3902   -6.7589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9504   -7.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6687   -8.3492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -6.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -6.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -4.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -3.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.3500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2615   -9.2646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14  9  1  0
 12 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 24 15  1  0
 24 18  1  0
  5 25  1  0
 25  2  1  0
M  END

Associated Targets(non-human)

Scd1 Acyl-CoA desaturase 1 (506 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

Biocomponents

Calculated Properties

Molecular Weight: 360.41Molecular Weight (Monoisotopic): 360.1056AlogP: 4.14#Rotatable Bonds: 2
Polar Surface Area: 71.26Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 7.88CX Basic pKa: 0.43CX LogP: 3.24CX LogD: 3.12
Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.75Np Likeness Score: -2.34

References

1.  (2016)  Substituted piperidinyl-carboxamide derivatives useful as SCD 1 inhibitors, 

Source

Source(1):