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

ID: ALA2263283

PubChem CID: 76333961

Max Phase: Preclinical

Molecular Formula: C31H20N4O5

Molecular Weight: 528.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-n2nc3c(=O)n(-c4ccc(C(=O)O)cc4)nc(-c4ccccc4)c3c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C31H20N4O5/c36-29-27-25(26(19-7-3-1-4-8-19)32-35(29)24-17-13-22(14-18-24)31(39)40)28(20-9-5-2-6-10-20)34(33-27)23-15-11-21(12-16-23)30(37)38/h1-18H,(H,37,38)(H,39,40)

Standard InChI Key:  OLENAZCQQGXHEU-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2263283

   4-[6-(4-Carboxyphenyl)-7-oxo-3,4-diphenylpyrazolo[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: 528.52

Molecular Weight (Monoisotopic): 528.1434

AlogP: 5.30

#Rotatable Bonds: 6

Polar Surface Area: 127.31

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 5.97

CX LogD: 0.00

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -0.65

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