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[5-(5-chloro-2-methylbenzoxazol-6-yl)(2-thienyl)]-N-(2-chlorophenyl)carboxamide

ID: ALA3729771

PubChem CID: 56847660

Max Phase: Preclinical

Molecular Formula: C19H12Cl2N2O2S

Molecular Weight: 403.29

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1nc2cc(Cl)c(-c3ccc(C(=O)Nc4ccccc4Cl)s3)cc2o1

Standard InChI:  InChI=1S/C19H12Cl2N2O2S/c1-10-22-15-9-13(21)11(8-16(15)25-10)17-6-7-18(26-17)19(24)23-14-5-3-2-4-12(14)20/h2-9H,1H3,(H,23,24)

Standard InChI Key:  GOPUDJORJSHVES-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   -4.9669    0.8711    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9730    1.9836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2259    3.2843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7580    2.9756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6168    1.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4631    1.8269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9507    0.7304    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3461    3.0404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8387    2.8834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4460    1.5117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9374    1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.8217    2.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2145    3.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7231    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2374    5.1923    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560   -1.3452    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  1  1  0
  2  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 20  2  0
 19 13  2  0
 13 10  1  0
  9 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18  9  1  0
 19 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 19  1  0
 22 24  1  0
 18 25  1  0
 11 26  1  0
M  END

Associated Targets(Human)

Jurkat (10389 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
ORAI1 Tchem ORAI1/STIM1 (242 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Stim1 ORAI1/STIM1 (88 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

Calculated Properties

Molecular Weight: 403.29Molecular Weight (Monoisotopic): 401.9997AlogP: 6.42#Rotatable Bonds: 3
Polar Surface Area: 55.13Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.88CX Basic pKa: 0.71CX LogP: 5.30CX LogD: 5.30
Aromatic Rings: 4Heavy Atoms: 26QED Weighted: 0.43Np Likeness Score: -1.69

References

1.  (2012)  Compounds that modulate intracellular calcium, 

Source