SID26661586

ID: ALA1604635

PubChem CID: 16682224

Max Phase: Preclinical

Molecular Formula: C19H21ClFN3O3

Molecular Weight: 357.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)Cn1c(=N)n(CCOc2ccc(F)cc2)c2ccccc21.Cl

Standard InChI:  InChI=1S/C19H20FN3O3.ClH/c1-2-25-18(24)13-23-17-6-4-3-5-16(17)22(19(23)21)11-12-26-15-9-7-14(20)8-10-15;/h3-10,21H,2,11-13H2,1H3;1H

Standard InChI Key:  NGTOHSRXLNHNTB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
    2.0036   -1.9547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -1.6097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8137    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992    0.1509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6703    0.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7771   -0.0162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1972   -0.3967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9166    1.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3646    0.6983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    0.1554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6617    2.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5576    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3848    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4415   -0.7698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8547    2.2676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3027    1.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0992    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6211   -0.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4650   -1.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -2.4497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9801   -1.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8241   -1.8685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1596   -1.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5282    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2427    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0
  2 18  1  0
  2 19  1  0
  3 17  1  0
  3 25  1  0
  4 17  2  0
  5  8  1  0
 10  5  1  0
  5 13  1  0
  6  9  1  0
  6 10  1  0
  6 14  1  0
  7 10  2  0
  8  9  1  0
  8 11  2  0
  9 12  2  0
 11 15  1  0
 12 16  1  0
 13 17  1  0
 14 18  1  0
 15 16  2  0
 19 20  2  0
 19 21  1  0
 20 23  1  0
 21 24  2  0
 22 23  2  0
 22 24  1  0
 25 26  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: 357.39

Molecular Weight (Monoisotopic): 357.1489

AlogP: 2.70

#Rotatable Bonds: 7

Polar Surface Area: 69.24

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.50

CX LogP: 2.97

CX LogD: 1.86

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.66

Np Likeness Score: -1.43

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays