4-(5-(4-Methoxybenzofuran-5-yl)-3-phenyl-1H-pyrazol-1-yl)benzonitrile

ID: ALA4793151

PubChem CID: 162671729

Max Phase: Preclinical

Molecular Formula: C25H17N3O2

Molecular Weight: 391.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1c(-c2cc(-c3ccccc3)nn2-c2ccc(C#N)cc2)ccc2occc12

Standard InChI:  InChI=1S/C25H17N3O2/c1-29-25-20(11-12-24-21(25)13-14-30-24)23-15-22(18-5-3-2-4-6-18)27-28(23)19-9-7-17(16-26)8-10-19/h2-15H,1H3

Standard InChI Key:  KULLUQBZTBYETK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4793151

   ---

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: 391.43

Molecular Weight (Monoisotopic): 391.1321

AlogP: 5.83

#Rotatable Bonds: 4

Polar Surface Area: 63.98

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.31

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -0.73

References

1. Sharma R,Williams IS,Gatchie L,Sonawane VR,Chaudhuri B,Bharate SB.  (2018)  Furanoflavones pongapin and lanceolatin B blocks the cell cycle and induce senescence in CYP1A1-overexpressing breast cancer cells.,  26  (23-24): [PMID:30448188] [10.1016/j.bmc.2018.11.013]

Source

Source(1):

• Scientific Literature