(2-chlorophenyl)(3-(3,4-dichlorophenyl)thiophen-2-yl)methanone

ID: ALA4293998

PubChem CID: 145993523

Max Phase: Preclinical

Molecular Formula: C17H9Cl3OS

Molecular Weight: 367.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1Cl)c1sccc1-c1ccc(Cl)c(Cl)c1

Standard InChI:  InChI=1S/C17H9Cl3OS/c18-13-4-2-1-3-12(13)16(21)17-11(7-8-22-17)10-5-6-14(19)15(20)9-10/h1-9H

Standard InChI Key:  JKWKHVDAYNCGRQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   33.2786   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7350   -3.8963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   34.5262   -3.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5603   -2.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7902   -2.5671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2342   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2350   -4.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9414   -3.6725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2672   -2.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9831   -2.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6853   -2.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6763   -1.6004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9592   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2557   -1.6186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5209   -5.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5214   -6.1346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2342   -6.5432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9438   -6.1295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.9398   -5.3103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.6466   -4.9001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.3787   -1.1828    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.3984   -2.8215    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  1  2  0
  3  6  1  0
  6  7  1  0
  6  8  2  0
  4  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14  9  1  0
  7 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19  7  1  0
 19 20  1  0
 12 21  1  0
 11 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4293998

   ---

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: 367.68

Molecular Weight (Monoisotopic): 365.9440

AlogP: 6.61

#Rotatable Bonds: 3

Polar Surface Area: 17.07

Molecular Species: ┄

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.80

CX LogD: 6.80

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: -1.42

References

1. Doebelin C, Patouret R, Garcia-Ordonez RD, Chang MR, Dharmarajan V, Novick S, Ciesla A, Campbell S, Solt LA, Griffin PR, Kamenecka TM..  (2018)  Identification of potent RORβ modulators: Scaffold variation.,  28  (19): [PMID:30143422] [10.1016/j.bmcl.2018.08.017]

Source

Source(1):

• Scientific Literature