SID857691

ID: ALA3192500

PubChem CID: 9568652

Max Phase: Preclinical

Molecular Formula: C17H13N3O3

Molecular Weight: 307.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Oc1oc(-c2ccccc2)nc1/C=N/c1ccccn1

Standard InChI:  InChI=1S/C17H13N3O3/c1-12(21)22-17-14(11-19-15-9-5-6-10-18-15)20-16(23-17)13-7-3-2-4-8-13/h2-11H,1H3/b19-11+

Standard InChI Key:  CLQYYXUSAQGRMT-YBFXNURJSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    5.4984   -5.5497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9122   -6.2341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3188   -8.5019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2447   -3.1359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5973   -1.5031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -4.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8933   -3.7570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0312   -5.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7410   -4.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951   -3.0039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076   -5.2343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2423   -2.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -7.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1833   -4.9657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7181   -2.4097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6886   -3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3541   -8.0816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  1  9  1  0
  2  9  1  0
  2 14  1  0
  3 14  2  0
  4  7  2  0
  4  8  1  0
  5 11  2  0
  5 15  1  0
  6 15  1  0
  6 21  2  0
  7 10  1  0
  8  9  2  0
  8 11  1  0
 10 12  2  0
 10 13  1  0
 12 16  1  0
 13 17  2  0
 14 20  1  0
 15 19  2  0
 16 18  2  0
 17 18  1  0
 19 22  1  0
 21 23  1  0
 22 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3192500

   Acetic acid [2-phenyl-4-(2-pyridyliminomethyl)oxazol-5-yl] ester

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: 307.31

Molecular Weight (Monoisotopic): 307.0957

AlogP: 3.41

#Rotatable Bonds: 4

Polar Surface Area: 77.58

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.23

CX LogP: 3.56

CX LogD: 3.56

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.54

Np Likeness Score: -0.71

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays