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4-(naphthalen-1-ylmethylsulfonyl)benzonitrile

ID: ALA4593542

PubChem CID: 121371227

Max Phase: Preclinical

Molecular Formula: C18H13NO2S

Molecular Weight: 307.37

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(S(=O)(=O)Cc2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C18H13NO2S/c19-12-14-8-10-17(11-9-14)22(20,21)13-16-6-3-5-15-4-1-2-7-18(15)16/h1-11H,13H2

Standard InChI Key:  GSKWIPOSZIXXSX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   16.8886  -18.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.4842  -19.0018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   17.3012  -18.9971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6515  -16.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6503  -17.3821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3584  -17.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3566  -16.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0652  -16.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0659  -17.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7745  -17.7850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4827  -17.3742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4780  -16.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7689  -16.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7762  -18.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4897  -19.8219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7843  -20.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7894  -21.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5003  -21.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2076  -21.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1990  -20.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069  -22.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5134  -23.0861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  8  1  0
 10 14  1  0
 14  2  1  0
  2 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
 18 21  1  0
 21 22  3  0
M  END

Alternative Forms

  1. Parent:

    ALA4593542

    ---

Associated Targets(Human)

SHMT2 Tchem Serine hydroxymethyltransferase, mitochondrial (242 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Biocomponents

Calculated Properties

Molecular Weight: 307.37Molecular Weight (Monoisotopic): 307.0667AlogP: 3.69#Rotatable Bonds: 3
Polar Surface Area: 57.93Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: CX LogP: 3.54CX LogD: 3.54
Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.74Np Likeness Score: -1.53

References

1.  (2016)  Compositions and methods relating to inhibiting serine hyrdoxymethyltransferase 2 activity, 

Source