SID4260750

ID: ALA1433055

PubChem CID: 899144

Max Phase: Preclinical

Molecular Formula: C19H13N3O2

Molecular Weight: 315.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccon1)c1cc(-c2ccccc2)nc2ccccc12

Standard InChI:  InChI=1S/C19H13N3O2/c23-19(21-18-10-11-24-22-18)15-12-17(13-6-2-1-3-7-13)20-16-9-5-4-8-14(15)16/h1-12H,(H,21,22,23)

Standard InChI Key:  CDDDIKSIXQVQAT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   -1.7317   -0.7096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7152   -2.8042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    2.1779    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -0.7096    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9702   -2.0195    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172   -0.2971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    0.5279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4117    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3027   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    0.9404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    1.7654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    2.1779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1606    3.4154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1098   -2.8042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751    3.0029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2  5  1  0
  2 23  1  0
  3  8  1  0
  3  9  2  0
  4 11  1  0
  4 15  1  0
  5 15  2  0
  6  7  1  0
  6 10  2  0
  6 11  1  0
  7  8  1  0
  7 13  2  0
  8 14  2  0
  9 10  1  0
  9 12  1  0
 12 18  2  0
 12 19  1  0
 13 16  1  0
 14 17  1  0
 15 20  1  0
 16 17  2  0
 18 21  1  0
 19 22  2  0
 20 23  2  0
 21 24  2  0
 22 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1433055

   N-(1,2-oxazol-3-yl)-2-phenylquinoline-4-carboxamide

Molecule Features

Natural Product: No

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: 315.33

Molecular Weight (Monoisotopic): 315.1008

AlogP: 4.14

#Rotatable Bonds: 3

Polar Surface Area: 68.02

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.37

CX Basic pKa: 1.03

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.62

Np Likeness Score: -1.70

References

1. PubChem BioAssay data set, 

2. Lee S, Lee S, Cil O, Diez-Cecilia E, Anderson MO, Verkman AS..  (2018)  Nanomolar-Potency 1,2,4-Triazoloquinoxaline Inhibitors of the Kidney Urea Transporter UT-A1.,  61  (7.0): [PMID:29589443] [10.1021/acs.jmedchem.8b00343]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays