SID99344398

ID: ALA1897149

PubChem CID: 46891904

Max Phase: Preclinical

Molecular Formula: C16H16F4N2O2

Molecular Weight: 230.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCCC2)nc2ccc(F)cc12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C14H15FN2.C2HF3O2/c1-10-8-14(17-6-2-3-7-17)16-13-5-4-11(15)9-12(10)13;3-2(4,5)1(6)7/h4-5,8-9H,2-3,6-7H2,1H3;(H,6,7)

Standard InChI Key:  QRLVFEPLIRNXLX-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
    7.0525    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9900    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2275    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4025    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8685   -1.0253    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106    0.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4183    0.6247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7251    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7038   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396   -1.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4396    0.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541   -0.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    0.2122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1720    0.2892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045    1.4452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0106   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7240    0.9023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3115    1.6167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  8 18  1  0
  9 12  2  0
  9 13  1  0
 10 13  1  0
 10 20  1  0
 10 21  1  0
 11 12  1  0
 11 14  2  0
 11 16  1  0
 12 17  1  0
 13 15  2  0
 14 15  1  0
 14 22  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 20 23  1  0
 21 24  1  0
 23 24  1  0
M  END

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: 230.29

Molecular Weight (Monoisotopic): 230.1219

AlogP: 3.28

#Rotatable Bonds: 1

Polar Surface Area: 16.13

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.73

CX LogP: 3.90

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.75

Np Likeness Score: -2.03

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays