SID161005200

ID: ALA3187454

PubChem CID: 17155927

Max Phase: Preclinical

Molecular Formula: C19H23ClFNO2

Molecular Weight: 351.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1cc(CNC(C)C)cc(Cl)c1OCc1ccc(F)cc1

Standard InChI:  InChI=1S/C19H23ClFNO2/c1-4-23-18-10-15(11-22-13(2)3)9-17(20)19(18)24-12-14-5-7-16(21)8-6-14/h5-10,13,22H,4,11-12H2,1-3H3

Standard InChI Key:  NNGQMIJYHKROLP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 25  0  0  0  0  0  0  0  0999 V2000
   -1.4264   -2.4574    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.6622   -3.2100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -0.9626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1670    2.0348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3234    1.2874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1275    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7254   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4706   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0245    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7697   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -0.2126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4615    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -2.4625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0686   -3.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3677   -0.9626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    2.0374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7561    2.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9215    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6225    3.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2 18  1  0
  3  6  1  0
  3 12  1  0
  4  7  1  0
  4 17  1  0
  5 13  1  0
  5 21  1  0
  6  7  1  0
  6  8  2  0
  7 10  2  0
  8 11  1  0
  9 10  1  0
  9 11  2  0
  9 13  1  0
 12 14  1  0
 14 15  2  0
 14 16  1  0
 15 19  1  0
 16 20  2  0
 17 22  1  0
 18 19  2  0
 18 20  1  0
 21 23  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3187454

   N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]propan-2-amine

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: 351.85

Molecular Weight (Monoisotopic): 351.1401

AlogP: 4.95

#Rotatable Bonds: 8

Polar Surface Area: 30.49

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.15

CX LogP: 4.82

CX LogD: 3.07

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.29

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays