(4-bromophenyl)(2-(2-(3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl)vinyl)-7H-furo[2,3-f]chromen-3-yl)methanone

ID: ALA4525005

PubChem CID: 155538803

Max Phase: Preclinical

Molecular Formula: C36H25BrN2O4

Molecular Weight: 629.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2oc3c4c(ccc3c2C(=O)c2ccc(Br)cc2)OCC=C4)cc1

Standard InChI:  InChI=1S/C36H25BrN2O4/c1-41-28-16-11-23(12-17-28)34-25(22-39(38-34)27-6-3-2-4-7-27)13-19-32-33(35(40)24-9-14-26(37)15-10-24)30-18-20-31-29(36(30)43-32)8-5-21-42-31/h2-20,22H,21H2,1H3/b19-13+

Standard InChI Key:  VIDRMSLWKIKVJV-CPNJWEJPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4525005

   ---

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: 629.51

Molecular Weight (Monoisotopic): 628.0998

AlogP: 8.86

#Rotatable Bonds: 7

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.37

CX LogP: 8.79

CX LogD: 8.79

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -0.22

References

1. Xu Z, Zhao S, Lv Z, Feng L, Wang Y, Zhang F, Bai L, Deng J..  (2019)  Benzofuran derivatives and their anti-tubercular, anti-bacterial activities.,  162  [PMID:30448416] [10.1016/j.ejmech.2018.11.025]

Source

Source(1):

• Scientific Literature