3-[4-[[5-(3-chloro-2-methyl-phenyl)-2-furyl]methylene]-3-methyl-5-oxo-pyrazol-1-yl]benzoic acid

ID: ALA4537077

PubChem CID: 5926081

Max Phase: Preclinical

Molecular Formula: C23H17ClN2O4

Molecular Weight: 420.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C/c1ccc(-c2cccc(Cl)c2C)o1

Standard InChI:  InChI=1S/C23H17ClN2O4/c1-13-18(7-4-8-20(13)24)21-10-9-17(30-21)12-19-14(2)25-26(22(19)27)16-6-3-5-15(11-16)23(28)29/h3-12H,1-2H3,(H,28,29)/b19-12+

Standard InChI Key:  UAHKSRRXJNYYCS-XDHOZWIPSA-N

Molfile:  

 
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   23.9448  -19.9007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   31.5638  -17.1520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9940  -17.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2095  -17.5197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6340  -18.0910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2060  -18.5083    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   25.3487  -17.4384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2411  -18.6774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5375  -19.0849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.2411  -17.8665    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4537077

   3-[(4E)-4-{[5-(3-Chloro-2-methylphenyl)furan-2-YL]methylidene}-3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-YL]benzoic 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: 420.85

Molecular Weight (Monoisotopic): 420.0877

AlogP: 5.41

#Rotatable Bonds: 4

Polar Surface Area: 83.11

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.87

CX Basic pKa: ┄

CX LogP: 4.98

CX LogD: 1.75

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.57

Np Likeness Score: -1.44

References

1.  (2013)  Galactokinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data