SID160657792

ID: ALA3184860

PubChem CID: 2951531

Max Phase: Preclinical

Molecular Formula: C23H24BrClFNO2

Molecular Weight: 444.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CNC(C)c2ccccc2)cc(Br)c1OCc1ccc(F)cc1.Cl

Standard InChI:  InChI=1S/C23H23BrFNO2.ClH/c1-16(19-6-4-3-5-7-19)26-14-18-12-21(24)23(22(13-18)27-2)28-15-17-8-10-20(25)11-9-17;/h3-13,16,26H,14-15H2,1-2H3;1H

Standard InChI Key:  BFIAWWWDHMUXMR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.5982    3.2143    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8536   -0.3215    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -4.7766    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4342   -1.2294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8626   -0.4028    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2847    2.4831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324   -0.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4324    1.2459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1469    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2820    0.8334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307    2.0713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -1.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -2.4666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2864    3.3085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    3.7202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -2.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1513   -4.1167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8658   -3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4368   -3.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4337   -0.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0048    4.5452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7149    3.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2846    3.6395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7207    4.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4309    3.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4337    4.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0
  3 20  1  0
  4  7  1  0
  4 14  1  0
  5  8  1  0
  5 23  1  0
  6 13  1  0
  6 16  1  0
  7  8  1  0
  7  9  2  0
  8 11  2  0
  9 12  1  0
 10 11  1  0
 10 12  2  0
 10 13  1  0
 14 15  1  0
 15 18  2  0
 15 19  1  0
 16 17  1  0
 16 26  1  0
 17 24  2  0
 17 25  1  0
 18 21  1  0
 19 22  2  0
 20 21  2  0
 20 22  1  0
 24 27  1  0
 25 28  2  0
 27 29  2  0
 28 29  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: 444.34

Molecular Weight (Monoisotopic): 443.0896

AlogP: 6.03

#Rotatable Bonds: 8

Polar Surface Area: 30.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.26

CX LogP: 5.99

CX LogD: 5.08

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.46

Np Likeness Score: -0.92

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays