SID4245799

ID: ALA1727614

Cas Number: 453552-48-2

PubChem CID: 3240226

Max Phase: Preclinical

Molecular Formula: C16H13N3O3

Molecular Weight: 295.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccccc1)OCn1nnc2ccccc2c1=O

Standard InChI:  InChI=1S/C16H13N3O3/c20-15(10-12-6-2-1-3-7-12)22-11-19-16(21)13-8-4-5-9-14(13)17-18-19/h1-9H,10-11H2

Standard InChI Key:  SMODKDCYHCOFLQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   -2.7661    1.6136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0516    0.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806    0.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    0.3761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950   -0.0364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4806    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    1.2011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1950    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240    1.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9095    2.8511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6240    2.4386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3372   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6227    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063    0.3761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -0.0364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -1.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5207   -0.8614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0
  2 12  1  0
  2 15  1  0
  3 15  2  0
  4  6  1  0
  4  8  1  0
  4 12  1  0
  5  6  2  0
  5  9  1  0
  7  8  1  0
  7  9  1  0
  7 10  2  0
  9 11  2  0
 10 13  1  0
 11 14  1  0
 13 14  2  0
 15 17  1  0
 16 17  1  0
 16 18  2  0
 16 19  1  0
 18 20  1  0
 19 21  2  0
 20 22  2  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1727614

   (4-Oxo-1,2,3-benzotriazin-3-yl)methyl 2-phenylacetate

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: 295.30

Molecular Weight (Monoisotopic): 295.0957

AlogP: 1.53

#Rotatable Bonds: 4

Polar Surface Area: 74.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.71

CX LogD: 3.71

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.68

Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays