SID57288063

ID: ALA1735352

PubChem CID: 5302341

Max Phase: Preclinical

Molecular Formula: C17H13N3O3

Molecular Weight: 307.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(C(=O)Nc2ccccc2)noc1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C17H13N3O3/c18-13-14(17(22)19-12-9-5-2-6-10-12)20-23-16(13)15(21)11-7-3-1-4-8-11/h1-10H,18H2,(H,19,22)

Standard InChI Key:  WPYUBXBPVRNYSB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    2.5868   -2.1381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2048   -0.4157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2014   -3.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3318   -2.9227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3574   -4.3438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4673   -1.8832    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -1.6532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2519   -2.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5068   -2.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9193   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0219   -3.5902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8725   -5.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6338    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483   -0.8282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3483    0.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627   -0.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2081   -5.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0520   -4.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0627    0.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232   -6.4324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4329   -5.5925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0973   -6.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0
  1  7  1  0
  2 10  2  0
  3 11  2  0
  4  9  2  0
  5 11  1  0
  5 13  1  0
  6  8  1  0
  7  8  2  0
  7 10  1  0
  8  9  1  0
  9 11  1  0
 10 12  1  0
 12 14  2  0
 12 15  1  0
 13 18  2  0
 13 19  1  0
 14 16  1  0
 15 17  2  0
 16 20  2  0
 17 20  1  0
 18 21  1  0
 19 22  2  0
 21 23  2  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1735352

   3-Isoxazolecarboxamide, 4-amino-5-benzoyl-N-phenyl-

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: 307.31

Molecular Weight (Monoisotopic): 307.0957

AlogP: 2.74

#Rotatable Bonds: 4

Polar Surface Area: 98.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.93

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.72

Np Likeness Score: -1.26

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