SID24270316

ID: ALA1604452

PubChem CID: 15989793

Max Phase: Preclinical

Molecular Formula: C20H24FNO3

Molecular Weight: 345.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C(=O)OCC2CCCCC2)C(c2ccccc2F)CC(=O)N1

Standard InChI:  InChI=1S/C20H24FNO3/c1-13-19(20(24)25-12-14-7-3-2-4-8-14)16(11-18(23)22-13)15-9-5-6-10-17(15)21/h5-6,9-10,14,16H,2-4,7-8,11-12H2,1H3,(H,22,23)

Standard InChI Key:  IOJRYLWVTGSZRJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
    5.0741   -7.0540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030   -9.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320   -9.5290    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -5.8165    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320   -7.0540    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030   -7.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -8.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -8.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9320   -7.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030   -7.0540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2175   -6.6415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -7.8790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -8.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6464   -8.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -9.5290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596   -9.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5030  -10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886  -11.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741  -10.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741  -12.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596  -10.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3596  -11.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  2 10  1  0
  2 19  1  0
  3 10  2  0
  4 12  2  0
  5  9  1  0
  5 12  1  0
  6  7  1  0
  6  8  1  0
  6 11  1  0
  7  9  2  0
  7 10  1  0
  8 13  2  0
  8 14  1  0
  9 16  1  0
 11 12  1  0
 13 15  1  0
 14 17  2  0
 15 18  2  0
 17 18  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 21 23  1  0
 22 24  1  0
 23 25  1  0
 24 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604452

   Cyclohexylmethyl 4-(2-fluorophenyl)-2-methyl-6-oxo-1,4,5,6-tetrahydropyridine-3-carboxylate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 345.41

Molecular Weight (Monoisotopic): 345.1740

AlogP: 3.83

#Rotatable Bonds: 4

Polar Surface Area: 55.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.86

CX Basic pKa: ┄

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.84

Np Likeness Score: -0.81

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays