N-(3-Carbamoylphenyl)quinoline-3-carboxamide

ID: ALA4752914

PubChem CID: 139568440

Max Phase: Preclinical

Molecular Formula: C17H13N3O2

Molecular Weight: 291.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1cccc(NC(=O)c2cnc3ccccc3c2)c1

Standard InChI:  InChI=1S/C17H13N3O2/c18-16(21)12-5-3-6-14(9-12)20-17(22)13-8-11-4-1-2-7-15(11)19-10-13/h1-10H,(H2,18,21)(H,20,22)

Standard InChI Key:  GWCGSBPPIXXSMV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.9880  -10.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8130  -10.7105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297  -11.4226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2213   -9.9936    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0464   -9.9887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4609  -10.7026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2853  -10.6982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6944   -9.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2732   -9.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4503   -9.2743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6791   -8.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5040   -8.5379    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2598   -7.8350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5742  -10.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7620  -11.4391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848  -11.4311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3408  -10.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7518  -10.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3370   -9.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114   -9.2994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1023  -10.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5193  -10.7296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
 11 12  1  0
 11 13  2  0
  9 11  1  0
  1 14  2  0
 14 18  1  0
 17 15  1  0
 15 16  2  0
 16  1  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 17  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4752914

   ---

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: 291.31

Molecular Weight (Monoisotopic): 291.1008

AlogP: 2.59

#Rotatable Bonds: 3

Polar Surface Area: 85.08

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.94

CX LogP: 2.07

CX LogD: 2.07

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.71

References

1. Nijampatnam B,Ahirwar P,Pukkanasut P,Womack H,Casals L,Zhang H,Cai X,Michalek SM,Wu H,Velu SE.  (2021)  Discovery of Potent Inhibitors of Streptococcus mutans Biofilm with Antivirulence Activity.,  12  (1): [PMID:33488963] [10.1021/acsmedchemlett.0c00373]

Source

Source(1):

• Scientific Literature