SID85261426

ID: ALA1736009

PubChem CID: 36704675

Max Phase: Preclinical

Molecular Formula: C14H14N2O3

Molecular Weight: 258.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=O)c2cc(C3CC3)on2)c1

Standard InChI:  InChI=1S/C14H14N2O3/c1-18-11-4-2-3-10(7-11)15-14(17)12-8-13(19-16-12)9-5-6-9/h2-4,7-9H,5-6H2,1H3,(H,15,17)

Standard InChI Key:  LBJGRRRXDKDIEN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.5205   -1.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9058    0.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    3.9408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -0.3225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    1.0986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.5921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -0.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8554   -1.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0854    0.3449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6004   -3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7754   -3.1315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2347    1.7660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8992    2.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3841    3.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0552    1.6798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2046    3.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5401    2.3472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281    4.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  6  1  0
  2 10  2  0
  3 15  1  0
  3 19  1  0
  4  8  2  0
  5 10  1  0
  5 13  1  0
  6  7  1  0
  6  9  2  0
  7 11  1  0
  7 12  1  0
  8  9  1  0
  8 10  1  0
 11 12  1  0
 13 14  2  0
 13 16  1  0
 14 15  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1736009

   5-cyclopropyl-N-(3-methoxyphenyl)-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: 258.28

Molecular Weight (Monoisotopic): 258.1004

AlogP: 2.81

#Rotatable Bonds: 4

Polar Surface Area: 64.36

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: ┄

CX LogP: 2.28

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.92

Np Likeness Score: -1.94

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