(Z)-5-(4-chlorophenyl)-3-((6-methylpyridin-2-ylamino)methylene)furan-2(3H)-one

ID: ALA4548968

PubChem CID: 155549288

Max Phase: Preclinical

Molecular Formula: C17H13ClN2O2

Molecular Weight: 312.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(N/C=C2/C=C(c3ccc(Cl)cc3)OC2=O)n1

Standard InChI:  InChI=1S/C17H13ClN2O2/c1-11-3-2-4-16(20-11)19-10-13-9-15(22-17(13)21)12-5-7-14(18)8-6-12/h2-10H,1H3,(H,19,20)/b13-10-

Standard InChI Key:  WUITWUPRLOLNDK-RAXLEYEMSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    8.5997  -20.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5986  -21.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3066  -21.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0163  -21.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0135  -20.3601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3048  -19.9548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3024  -19.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7246  -21.5903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7259  -22.4074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4343  -22.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5248  -23.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3244  -23.7937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7319  -23.0853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1841  -22.4789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590  -24.5363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1780  -25.1983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5109  -25.9437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3245  -26.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8042  -25.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4686  -24.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3524  -21.6793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6591  -26.7740    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  4  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  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
 12 15  1  0
 14 21  2  0
 18 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4548968

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 312.76

Molecular Weight (Monoisotopic): 312.0666

AlogP: 3.94

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.02

CX Basic pKa: 6.09

CX LogP: 3.24

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -0.78

References

1. Scharnow AM, Solinski AE, Wuest WM..  (2019)  Targeting S. mutans biofilms: a perspective on preventing dental caries.,  10  (7): [PMID:31391878] [10.1039/C9MD00015A]

Source

Source(1):

• Scientific Literature