SID57288068

ID: ALA1717477

PubChem CID: 22427518

Max Phase: Preclinical

Molecular Formula: C14H14N2O2

Molecular Weight: 242.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1cc(C2CC2)on1)c1ccccc1

Standard InChI:  InChI=1S/C14H14N2O2/c1-16(11-5-3-2-4-6-11)14(17)12-9-13(18-15-12)10-7-8-10/h2-6,9-10H,7-8H2,1H3

Standard InChI Key:  GFNKYQBOUGORFC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
    0.5203   -2.6557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9056   -1.2898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7496   -0.4499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -1.8710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -3.1406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -1.8710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1877   -3.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0852   -1.2036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8552   -2.6557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6002   -4.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7752   -4.6801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2345    0.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8990    0.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0550    0.1313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9291   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3839    1.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5399    0.7987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2044    1.5524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  5  1  0
  2  8  2  0
  3  8  1  0
  3 12  1  0
  3 15  1  0
  4  6  2  0
  5  7  1  0
  5  9  2  0
  6  8  1  0
  6  9  1  0
  7 10  1  0
  7 11  1  0
 10 11  1  0
 12 13  2  0
 12 14  1  0
 13 16  1  0
 14 17  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1717477

   5-cyclopropyl-N-methyl-N-phenyl-1,2-oxazole-3-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: 242.28

Molecular Weight (Monoisotopic): 242.1055

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 46.34

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.30

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

2. Zhou, Haibin and 18 more authors.  2019-12-26  Structure-Based Discovery of SD-36 as a Potent, Selective, and Efficacious PROTAC Degrader of STAT3 Protein.  [PMID:31747516]

Source

Source(1):

• PubChem BioAssays