N-(2-Carbamoylphenyl)quinoline-2-carboxamide

ID: ALA4743267

PubChem CID: 10565494

Max Phase: Preclinical

Molecular Formula: C17H13N3O2

Molecular Weight: 291.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=O)c1ccccc1NC(=O)c1ccc2ccccc2n1

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

Standard InChI Key:  VYYZIAKXTBFCAB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    7.2998   -6.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1246   -6.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5414   -6.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5330   -5.4259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3579   -5.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7725   -6.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5966   -6.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0058   -5.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5846   -4.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -4.7067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3423   -3.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7480   -3.2775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5173   -4.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8860   -5.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0618   -5.4396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8967   -6.8634    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0738   -6.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6544   -6.1570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -6.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4198   -6.8849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8444   -7.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6695   -7.5893    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
 10 11  1  0
  1 14  2  0
 14 15  1  0
 15 18  2  0
 17 16  2  0
 16  1  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4743267

   N-(2-carbamoylphenyl)quinoline-2-carboxamide

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: 13.92

CX Basic pKa: ┄

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.78

Np Likeness Score: -1.41

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