(6-bromo-5-nitro-1H-indazol-1-yl)(2-chlorophenyl)methanone

ID: ALA4474995

PubChem CID: 155537421

Max Phase: Preclinical

Molecular Formula: C14H7BrClN3O3

Molecular Weight: 380.58

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1Cl)n1ncc2cc([N+](=O)[O-])c(Br)cc21

Standard InChI:  InChI=1S/C14H7BrClN3O3/c15-10-6-12-8(5-13(10)19(21)22)7-17-18(12)14(20)9-3-1-2-4-11(9)16/h1-7H

Standard InChI Key:  GDLJQGQGXSARPU-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
   28.2577   -2.3401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2566   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9646   -3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9628   -1.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6714   -2.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6717   -3.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4504   -3.4079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.9314   -2.7454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4499   -2.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7031   -4.1850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5025   -4.3547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7534   -5.1330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.5520   -5.3029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0995   -4.6951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8430   -3.9148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0450   -3.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.1565   -4.7925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5492   -1.9319    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8416   -2.3407    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5490   -1.1147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.5485   -3.5677    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   31.7897   -2.9723    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9  5  1  0
  7 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
 10 17  2  0
 18 19  2  0
 18 20  1  0
  1 18  1  0
  2 21  1  0
 16 22  1  0
M  CHG  2  18   1  20  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4474995

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.58

Molecular Weight (Monoisotopic): 378.9359

AlogP: 4.05

#Rotatable Bonds: 2

Polar Surface Area: 78.03

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.50

Np Likeness Score: -1.70

References

1. Arepalli SK, Lee C, Jung JK, Kim Y, Lee K, Lee H..  (2019)  Synthesis of N-arylindazole-3-carboxamide and N-benzoylindazole derivatives and their evaluation against α-MSH-stimulated melanogenesis.,  29  (18): [PMID:31387790] [10.1016/j.bmcl.2019.07.055]

Source

Source(1):

• Scientific Literature