2,2-dimethyl-3-[[2-phenyl-5-(p-tolyl)pyrazol-3-yl]amino]-3H-benzo[g]benzofuran-4,5-dione

ID: ALA5187816

PubChem CID: 71525253

Max Phase: Preclinical

Molecular Formula: C30H25N3O3

Molecular Weight: 475.55

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2cc(NC3C4=C(OC3(C)C)c3ccccc3C(=O)C4=O)n(-c3ccccc3)n2)cc1

Standard InChI:  InChI=1S/C30H25N3O3/c1-18-13-15-19(16-14-18)23-17-24(33(32-23)20-9-5-4-6-10-20)31-29-25-27(35)26(34)21-11-7-8-12-22(21)28(25)36-30(29,2)3/h4-17,29,31H,1-3H3

Standard InChI Key:  PHZKISDSHJPMKB-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5187816

   2,2-dimethyl-3-[[5-(4-methylphenyl)-2-phenylpyrazol-3-yl]amino]-3H-benzo[g][1]benzofuran-4,5-dione

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: 475.55

Molecular Weight (Monoisotopic): 475.1896

AlogP: 5.61

#Rotatable Bonds: 4

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.94

CX LogP: 5.95

CX LogD: 5.95

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.33

References

1. Gong Q, Hu J, Wang P, Li X, Zhang X..  (2021)  A comprehensive review on β-lapachone: Mechanisms, structural modifications, and therapeutic potentials.,  210  [PMID:33158575] [10.1016/j.ejmech.2020.112962]

Source

Source(1):

• Scientific Literature