SID103904460

ID: ALA2007138

PubChem CID: 12553292

Max Phase: Preclinical

Molecular Formula: C10H7ClN2O2

Molecular Weight: 222.63

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=O)C(Nc2ccccc2)=C1Cl

Standard InChI:  InChI=1S/C10H7ClN2O2/c11-7-8(10(15)13-9(7)14)12-6-4-2-1-3-5-6/h1-5H,(H2,12,13,14,15)

Standard InChI Key:  HHZQTBBGRKAUIJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
    0.5846   -1.5291    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9341   -3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -0.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7041   -1.7840    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1393   -3.2361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6242   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3693   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4492   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3188   -3.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1661   -3.8173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0168   -2.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866   -3.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8372   -2.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -2.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0
  2  8  2  0
  3  9  2  0
  4  8  1  0
  4  9  1  0
  5  6  1  0
  5 10  1  0
  6  7  2  0
  6  8  1  0
  7  9  1  0
 10 11  2  0
 10 12  1  0
 11 13  1  0
 12 14  2  0
 13 15  2  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2007138

   3-Anilino-4-chloropyrrole-2,5-dione

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: 222.63

Molecular Weight (Monoisotopic): 222.0196

AlogP: 1.21

#Rotatable Bonds: 2

Polar Surface Area: 58.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.35

CX Basic pKa: ┄

CX LogP: 0.67

CX LogD: 0.62

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: -0.59

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays