2-((5-(1H-Indol-3-yl)-3-phenyl-1H-pyrazol-1-yl)-4-(4-bromo)phenyl)thiazole

ID: ALA5280680

Max Phase: Preclinical

Molecular Formula: C26H17BrN4S

Molecular Weight: 497.42

Names and Identifiers

Canonical SMILES:  Brc1ccc(-c2csc(-n3nc(-c4ccccc4)cc3-c3c[nH]c4ccccc34)n2)cc1

Standard InChI:  InChI=1S/C26H17BrN4S/c27-19-12-10-18(11-13-19)24-16-32-26(29-24)31-25(14-23(30-31)17-6-2-1-3-7-17)21-15-28-22-9-5-4-8-20(21)22/h1-16,28H

Standard InChI Key:  LVEAXJUTZDJKHM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 30 29  1  0
 26 31  1  0
 31 30  2  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280680

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 497.42

Molecular Weight (Monoisotopic): 496.0357

AlogP: 7.57

#Rotatable Bonds: 4

Polar Surface Area: 46.50

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.04

CX LogP: 7.90

CX LogD: 7.90

Aromatic Rings: 6

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -1.25

References

1. Zhu Y, Zhao J, Luo L, Gao Y, Bao H, Li P, Zhang H..  (2021)  Research progress of indole compounds with potential antidiabetic activity.,  223  [PMID:34192642] [10.1016/j.ejmech.2021.113665]

Source

Source(1):

• Scientific Literature