4-(7-Oxo-3,4,6-triphenyl-6,7-dihydro-pyrazolo[3,4-d]pyridazin-2-yl)-benzoic acid

ID: ALA2263280

PubChem CID: 76308587

Max Phase: Preclinical

Molecular Formula: C24H16N4O3

Molecular Weight: 408.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-n2nc3c(=O)[nH]nc(-c4ccccc4)c3c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H16N4O3/c29-23-21-19(20(25-26-23)15-7-3-1-4-8-15)22(16-9-5-2-6-10-16)28(27-21)18-13-11-17(12-14-18)24(30)31/h1-14H,(H,26,29)(H,30,31)

Standard InChI Key:  MFQSSISUFCNPAE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.1460   -7.7873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5614   -7.7855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183   -3.8802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8111   -3.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345   -3.5835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8639   -4.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4761   -4.9313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2503   -4.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2263280

   4-(7-oxo-3,4-diphenyl-6H-pyrazolo[3,4-d]pyridazin-2-yl)benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 408.42

Molecular Weight (Monoisotopic): 408.1222

AlogP: 4.14

#Rotatable Bonds: 4

Polar Surface Area: 100.87

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.52

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 1.63

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -0.92

References

1. Bildirici I, Sener A, Atalan E, Battal A, Genc H.  (2009)  Synthesis and antibacterial activity of 4-benzoyl-1-(4-carboxy-phenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid and derivatives,  18  (5): [10.1007/s00044-008-9130-3]

Source

Source(1):

• Scientific Literature