4-[(2,4-dinitrophenyl)-(2-hydroxy-1-naphthyl)methyl]-5-methyl-2-phenyl-1H-pyrazol-3-one

ID: ALA5272908

Chembl Id: CHEMBL5272908

Max Phase: Preclinical

Molecular Formula: C27H20N4O6

Molecular Weight: 496.48

Names and Identifiers

Canonical SMILES:  Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(O)ccc2ccccc12

Standard InChI:  InChI=1S/C27H20N4O6/c1-16-24(27(33)29(28-16)18-8-3-2-4-9-18)26(21-13-12-19(30(34)35)15-22(21)31(36)37)25-20-10-6-5-7-17(20)11-14-23(25)32/h2-15,26,28,32H,1H3

Standard InChI Key:  FWHFPOIESROOOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272908

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 496.48

Molecular Weight (Monoisotopic): 496.1383

AlogP: 5.33

#Rotatable Bonds: 6

Polar Surface Area: 144.30

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.14

CX Basic pKa: 1.08

CX LogP: 5.24

CX LogD: 4.83

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: -0.77

References

1. Zhao Z, Dai X, Li C, Wang X, Tian J, Feng Y, Xie J, Ma C, Nie Z, Fan P, Qian M, He X, Wu S, Zhang Y, Zheng X..  (2020)  Pyrazolone structural motif in medicinal chemistry: Retrospect and prospect.,  186  [PMID:31761383] [10.1016/j.ejmech.2019.111893]

Source

Source(1):

• Scientific Literature