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

ID: ALA2263282

PubChem CID: 76319523

Max Phase: Preclinical

Molecular Formula: C30H20N4O3

Molecular Weight: 484.52

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C30H20N4O3/c35-29-27-25(26(20-10-4-1-5-11-20)31-34(29)23-14-8-3-9-15-23)28(21-12-6-2-7-13-21)33(32-27)24-18-16-22(17-19-24)30(36)37/h1-19H,(H,36,37)

Standard InChI Key:  XLIISFRUFLWCMK-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2263282

   4-(7-Oxo-3,4,6-triphenylpyrazolo[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: 484.52

Molecular Weight (Monoisotopic): 484.1535

AlogP: 5.60

#Rotatable Bonds: 5

Polar Surface Area: 90.01

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.52

CX Basic pKa: ┄

CX LogP: 6.31

CX LogD: 3.52

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.34

Np Likeness Score: -0.76

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