2-(3,4-dimethyl-2-p-tolyl-2H-pyrazolo[4,3-d]pyridazin-7-ylthio)acetic acid

ID: ALA4868884

PubChem CID: 44216729

Max Phase: Preclinical

Molecular Formula: C16H16N4O2S

Molecular Weight: 328.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2nc3c(SCC(=O)O)nnc(C)c3c2C)cc1

Standard InChI:  InChI=1S/C16H16N4O2S/c1-9-4-6-12(7-5-9)20-11(3)14-10(2)17-18-16(15(14)19-20)23-8-13(21)22/h4-7H,8H2,1-3H3,(H,21,22)

Standard InChI Key:  YZZCJTKSBJBDLI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    7.5406  -23.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5406  -22.6456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287  -22.2290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166  -23.4706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1120  -22.6411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3216  -22.3891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8377  -23.0628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3291  -23.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624  -21.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8317  -21.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8287  -24.7039    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5431  -25.1164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576  -24.7039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9720  -25.1164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2576  -23.8789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0127  -23.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5988  -22.3538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7746  -22.3581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3654  -23.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862  -23.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6091  -23.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5404  -23.0810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0
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  1  2  2  0
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  9  5  2  0
  7 10  1  0
  4 11  1  0
  1 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
  8 17  1  0
 17 18  2  0
 18 19  1  0
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 20 21  1  0
 21 22  2  0
 22 17  1  0
 20 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4868884

   2-[3,4-Dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]sulfanylacetic acid

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: 328.40

Molecular Weight (Monoisotopic): 328.0994

AlogP: 2.92

#Rotatable Bonds: 4

Polar Surface Area: 80.90

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.75

CX Basic pKa: 0.29

CX LogP: 2.47

CX LogD: -0.82

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.74

Np Likeness Score: -1.81

References

1. Richardson NL, O'Malley LJ, Weissberger D, Tumber A, Schofield CJ, Griffith R, Jones NM, Hunter L..  (2021)  Discovery of neuroprotective agents that inhibit human prolyl hydroxylase PHD2.,  38  [PMID:33862469] [10.1016/j.bmc.2021.116115]

Source

Source(1):

• Scientific Literature