(2-chlorophenyl)(4-(3-chlorophenyl)thiazol-5-yl)methanone

ID: ALA4294059

PubChem CID: 145994203

Max Phase: Preclinical

Molecular Formula: C16H9Cl2NOS

Molecular Weight: 334.23

Molecule Type: Small molecule

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1Cl)c1scnc1-c1cccc(Cl)c1

Standard InChI:  InChI=1S/C16H9Cl2NOS/c17-11-5-3-4-10(8-11)14-16(21-9-19-14)15(20)12-6-1-2-7-13(12)18/h1-9H

Standard InChI Key:  QOGDNNNOYQGADR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    7.9952   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4516   -3.6445    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.2428   -3.4247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2769   -2.6041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5068   -2.3153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.9507   -3.8301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9516   -4.6514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6580   -3.4207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9838   -2.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6997   -2.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4019   -2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3929   -1.3486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6758   -0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9723   -1.3668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1183   -2.5754    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    9.2375   -5.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2380   -5.8828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9508   -6.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6604   -5.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6564   -5.0585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3664   -4.6426    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
 11 15  1  0
  7 16  2  0
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 18 19  1  0
 19 20  2  0
 20  7  1  0
 20 21  1  0
M  END

Alternative Forms

  1. Parent:

    ALA4294059

    ---

Associated Targets(Human)

RORB Tchem Nuclear receptor ROR-beta (600 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RORC Tchem Nuclear receptor ROR-gamma (8495 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 334.23Molecular Weight (Monoisotopic): 332.9782AlogP: 5.35#Rotatable Bonds: 3
Polar Surface Area: 29.96Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 0.38CX LogP: 5.46CX LogD: 5.46
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.60Np Likeness Score: -1.64

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