3-[5-(4-Methoxyphenyl)-3-naphthalen-2-ylpyrazol-1-yl]-2,3-dihydro-1H-indol-2-one

ID: ALA2172550

PubChem CID: 71460763

Max Phase: Preclinical

Molecular Formula: C28H21N3O2

Molecular Weight: 431.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(-c3ccc4ccccc4c3)nn2C2C(=O)Nc3ccccc32)cc1

Standard InChI:  InChI=1S/C28H21N3O2/c1-33-22-14-12-19(13-15-22)26-17-25(21-11-10-18-6-2-3-7-20(18)16-21)30-31(26)27-23-8-4-5-9-24(23)29-28(27)32/h2-17,27H,1H3,(H,29,32)

Standard InChI Key:  VKTQOARRBBJLOE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2172550

   3-[5-(4-Methoxyphenyl)-3-naphthalen-2-ylpyrazol-1-yl]-1,3-dihydroindol-2-one

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: 431.50

Molecular Weight (Monoisotopic): 431.1634

AlogP: 5.92

#Rotatable Bonds: 4

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.14

CX Basic pKa: 2.25

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.62

References

1. Havrylyuk D, Zimenkovsky B, Vasylenko O, Gzella A, Lesyk R..  (2012)  Synthesis of new 4-thiazolidinone-, pyrazoline-, and isatin-based conjugates with promising antitumor activity.,  55  (20): [PMID:22992049] [10.1021/jm300789g]

Source

Source(1):

• Scientific Literature