SID4251722

ID: ALA1604755

PubChem CID: 3245375

Max Phase: Preclinical

Molecular Formula: C21H27FN2O2

Molecular Weight: 358.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1C(c2ccc(F)cc2)N(C2CCCCC2)C(=O)CN1C1CCCC1

Standard InChI:  InChI=1S/C21H27FN2O2/c22-16-12-10-15(11-13-16)20-21(26)23(17-6-4-5-7-17)14-19(25)24(20)18-8-2-1-3-9-18/h10-13,17-18,20H,1-9,14H2

Standard InChI Key:  PFKBYWXCWHYPPO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
    1.5271    2.5145    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163   -0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4742    1.2770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    1.2770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -0.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    0.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453   -1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6163    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    0.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3778   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7127   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0982    2.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    1.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6328   -2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4578   -2.4676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597    3.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308    3.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0453    3.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  2  7  2  0
  3  8  2  0
  4  6  1  0
  4  8  1  0
  4 10  1  0
  5  7  1  0
  5 11  1  0
  5 12  1  0
  6  7  1  0
  6  9  1  0
  8 11  1  0
  9 13  2  0
  9 14  1  0
 10 15  1  0
 10 16  1  0
 12 17  1  0
 12 18  1  0
 13 19  1  0
 14 20  2  0
 15 24  1  0
 16 25  1  0
 17 22  1  0
 18 23  1  0
 19 21  2  0
 20 21  1  0
 22 23  1  0
 24 26  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604755

   4-Cyclohexyl-1-cyclopentyl-3-(4-fluorophenyl)piperazine-2,5-dione

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: 358.46

Molecular Weight (Monoisotopic): 358.2057

AlogP: 3.81

#Rotatable Bonds: 3

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.82

Np Likeness Score: -0.78

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays