quinoline-3-carboxamide

ID: ALA216226

Cas Number: 6480-67-7

PubChem CID: 15561101

Max Phase: Preclinical

Molecular Formula: C10H8N2O

Molecular Weight: 172.19

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Quinoline-3-Carboxamide | Quinoline-3-carboxamide|3-Quinolinecarboxamide|6480-67-7|3-quinoline-carboxamide|quinoline 3-carboxamide|F7P7WJX4SQ|SCHEMBL23372|CHEMBL216226|BDBM60924|DTXSID90574189|BLTDCIWCFCUQCB-UHFFFAOYSA-N|MFCD01366544|SB68370|BS-29856|CS-0209235|E83240|A929404|Z1222423508

Canonical SMILES:  NC(=O)c1cnc2ccccc2c1

Standard InChI:  InChI=1S/C10H8N2O/c11-10(13)8-5-7-3-1-2-4-9(7)12-6-8/h1-6H,(H2,11,13)

Standard InChI Key:  BLTDCIWCFCUQCB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   -1.9887  -19.8212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2729  -19.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757  -18.5779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9904  -18.1686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7031  -19.4085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7008  -18.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133  -18.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1286  -18.5816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1268  -19.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4137  -19.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5626  -18.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1533  -18.5731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5653  -17.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0
  6  7  2  0
  7  8  1  0
  3  4  2  0
  8  9  2  0
  4  6  1  0
  9 10  1  0
 10  5  2  0
  1  2  2  0
  3 11  1  0
  5  1  1  0
 11 12  1  0
  5  6  1  0
 11 13  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA216226

   Quinoline-3-carboxamide

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 172.19

Molecular Weight (Monoisotopic): 172.0637

AlogP: 1.33

#Rotatable Bonds: 1

Polar Surface Area: 55.98

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.81

CX Basic pKa: 3.04

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 2

Heavy Atoms: 13

QED Weighted: 0.71

Np Likeness Score: -1.40

References

1. Mai A, Rotili D, Tarantino D, Ornaghi P, Tosi F, Vicidomini C, Sbardella G, Nebbioso A, Miceli M, Altucci L, Filetici P..  (2006)  Small-molecule inhibitors of histone acetyltransferase activity: identification and biological properties.,  49  (23): [PMID:17154519] [10.1021/jm060601m]

Source

Source(1):

• Scientific Literature