SID85261424

ID: ALA1729988

PubChem CID: 40111489

Max Phase: Preclinical

Molecular Formula: C13H11ClN2O2

Molecular Weight: 262.70

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1Cl)c1cc(C2CC2)on1

Standard InChI:  InChI=1S/C13H11ClN2O2/c14-9-3-1-2-4-10(9)15-13(17)11-7-12(18-16-11)8-5-6-8/h1-4,7-8H,5-6H2,(H,15,17)

Standard InChI Key:  UTNPMTKEFGJYRK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 20  0  0  0  0  0  0  0  0999 V2000
   -0.2434    0.0815    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8016   -3.6316    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5837   -2.2658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -2.8470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4277   -1.4259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -4.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -2.8470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1342   -4.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5332   -3.6316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7632   -2.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -5.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5467   -5.6560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9126   -0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770   -0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331   -0.8447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    0.6627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2180   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8824    0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0
  2  4  1  0
  2  6  1  0
  3 10  2  0
  4  7  2  0
  5 10  1  0
  5 13  1  0
  6  8  1  0
  6  9  2  0
  7  9  1  0
  7 10  1  0
  8 11  1  0
  8 12  1  0
 11 12  1  0
 13 14  2  0
 13 15  1  0
 14 16  1  0
 15 17  2  0
 16 18  2  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1729988

   N-(2-chlorophenyl)-5-cyclopropyl-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: 262.70

Molecular Weight (Monoisotopic): 262.0509

AlogP: 3.46

#Rotatable Bonds: 3

Polar Surface Area: 55.13

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.11

CX Basic pKa: ┄

CX LogP: 3.04

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.92

Np Likeness Score: -2.20

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