4-((3-(3-(6-methoxypyridazin-3-yl)phenyl)-1H-pyrazol-1-yl)methyl)-2-methylthiazole

ID: ALA4864170

PubChem CID: 30936590

Max Phase: Preclinical

Molecular Formula: C19H17N5OS

Molecular Weight: 363.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cccc(-c3ccn(Cc4csc(C)n4)n3)c2)nn1

Standard InChI:  InChI=1S/C19H17N5OS/c1-13-20-16(12-26-13)11-24-9-8-18(23-24)15-5-3-4-14(10-15)17-6-7-19(25-2)22-21-17/h3-10,12H,11H2,1-2H3

Standard InChI Key:  TZUCVRWXCDWJFH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 29  0  0  0  0  0  0  0  0999 V2000
   15.6449  -22.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6438  -23.5564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3518  -23.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0615  -23.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0586  -22.7333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3500  -22.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7618  -22.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4713  -22.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1770  -22.3204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1744  -21.5023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4601  -21.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.7574  -21.5095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9371  -22.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8514  -21.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0520  -21.3468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6436  -22.0547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1906  -22.6617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8755  -21.0937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.8713  -20.2765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8309  -22.1404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3504  -21.4794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6007  -20.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9394  -20.2234    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2784  -20.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5313  -21.4810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5011  -20.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  5  7  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
  1 13  1  0
 18 19  1  0
 10 18  1  0
 16 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4864170

   4-[[3-[3-(6-Methoxypyridazin-3-yl)phenyl]pyrazol-1-yl]methyl]-2-methyl-1,3-thiazole

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: 363.45

Molecular Weight (Monoisotopic): 363.1154

AlogP: 3.83

#Rotatable Bonds: 5

Polar Surface Area: 65.72

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.91

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -2.32

References

1. Lee S, Lee S, Cil O, Diez-Cecilia E, Anderson MO, Verkman AS..  (2018)  Nanomolar-Potency 1,2,4-Triazoloquinoxaline Inhibitors of the Kidney Urea Transporter UT-A1.,  61  (7.0): [PMID:29589443] [10.1021/acs.jmedchem.8b00343]

Source

Source(1):

• Scientific Literature