4-(5-bromo-1H-indol-3-yl)quinazoline

ID: ALA4876187

PubChem CID: 163286145

Max Phase: Preclinical

Molecular Formula: C16H10BrN3

Molecular Weight: 324.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Brc1ccc2[nH]cc(-c3ncnc4ccccc34)c2c1

Standard InChI:  InChI=1S/C16H10BrN3/c17-10-5-6-15-12(7-10)13(8-18-15)16-11-3-1-2-4-14(11)19-9-20-16/h1-9,18H

Standard InChI Key:  KXRCMZPAZRKDBB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   27.6700   -3.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2546   -1.8706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.0064   -2.6533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0760   -1.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3315   -2.6483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.1354   -2.8147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6847   -2.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4245   -1.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6211   -1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4892   -2.3691    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   27.6742   -3.9528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6804   -5.5949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   28.3927   -5.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3857   -4.3553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.9703   -5.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9688   -4.3676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2610   -3.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5542   -4.3725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5596   -5.1927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2680   -5.5966    0.0000 C   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 16  2  0
 15 12  2  0
 12 13  1  0
 13 14  2  0
 14 11  1  0
  1 11  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4876187

   ---

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: 324.18

Molecular Weight (Monoisotopic): 323.0058

AlogP: 4.54

#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: 1.56

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 20

QED Weighted: 0.56

Np Likeness Score: -0.63

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