SID26730765

ID: ALA1511353

PubChem CID: 2739635

Max Phase: Preclinical

Molecular Formula: C13H13N3O3

Molecular Weight: 259.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NNC(=O)c1nc(-c2ccccc2)c(C)o1

Standard InChI:  InChI=1S/C13H13N3O3/c1-8-11(10-6-4-3-5-7-10)14-13(19-8)12(18)16-15-9(2)17/h3-7H,1-2H3,(H,15,17)(H,16,18)

Standard InChI Key:  ZSUIDUQLGWLDHC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.7438   -2.1619    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -0.1039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9148   -0.9289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4113   -1.0058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2287   -1.3414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4858   -0.9289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9633   -1.6189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6576   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5508   -2.3334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7838   -1.5327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431   -0.9289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1194   -0.7790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2687   -2.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864   -3.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398   -0.6928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0892   -2.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4248   -1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -1.3414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003   -2.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  1  9  1  0
  2 11  2  0
  3 18  2  0
  4  7  1  0
  4  8  2  0
  5  6  1  0
  5 11  1  0
  6 18  1  0
  7  9  2  0
  7 10  1  0
  8 11  1  0
  9 14  1  0
 10 12  2  0
 10 13  1  0
 12 15  1  0
 13 16  2  0
 15 17  2  0
 16 17  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1511353

   N'2-acetyl-5-methyl-4-phenyl-1,3-oxazole-2-carbohydrazide

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: 259.26

Molecular Weight (Monoisotopic): 259.0957

AlogP: 1.43

#Rotatable Bonds: 2

Polar Surface Area: 84.23

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.02

CX Basic pKa: ┄

CX LogP: 0.79

CX LogD: -0.04

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.80

Np Likeness Score: -1.07

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays