5-bromo-1H-indol-3-yl)-2-chloropyrimidine

ID: ALA4846644

PubChem CID: 121012717

Max Phase: Preclinical

Molecular Formula: C12H7BrClN3

Molecular Weight: 308.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Clc1nccc(-c2c[nH]c3ccc(Br)cc23)n1

Standard InChI:  InChI=1S/C12H7BrClN3/c13-7-1-2-10-8(5-7)9(6-16-10)11-3-4-15-12(14)17-11/h1-6,16H

Standard InChI Key:  JJLLSCJZPULYLP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 19  0  0  0  0  0  0  0  0999 V2000
   19.8736   -2.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4542   -1.4992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.2059   -2.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2755   -1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5310   -2.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3349   -2.4433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8842   -1.8285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6240   -1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8207   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6887   -1.9977    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   19.8779   -3.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1663   -3.9927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1698   -4.8132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8841   -5.2234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5922   -4.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5852   -3.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3074   -5.2099    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0
  4  2  1  0
  2  3  1  0
  3  1  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  7 10  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
  1 11  1  0
 15 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4846644

   ---

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: 308.57

Molecular Weight (Monoisotopic): 306.9512

AlogP: 4.04

#Rotatable Bonds: 1

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.05

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.69

Np Likeness Score: -0.75

References

1. Dutysheva EA, Utepova IA, Trestsova MA, Anisimov AS, Charushin VN, Chupakhin ON, Margulis BA, Guzhova IV, Lazarev VF..  (2021)  Synthesis and approbation of new neuroprotective chemicals of pyrrolyl- and indolylazine classes in a cell model of Alzheimer's disease.,  222  [PMID:34087544] [10.1016/j.ejmech.2021.113577]

Source

Source(1):

• Scientific Literature