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

ID: ALA4454338

PubChem CID: 155523962

Max Phase: Preclinical

Molecular Formula: C37H27BrN2O5

Molecular Weight: 659.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2oc3c4c(ccc3c2C(=O)c2ccc(Br)cc2)OCC=C4)cc1OC

Standard InChI:  InChI=1S/C37H27BrN2O5/c1-42-31-17-12-24(21-33(31)43-2)35-25(22-40(39-35)27-7-4-3-5-8-27)13-18-32-34(36(41)23-10-14-26(38)15-11-23)29-16-19-30-28(37(29)45-32)9-6-20-44-30/h3-19,21-22H,20H2,1-2H3/b18-13+

Standard InChI Key:  OHBVOWOBWZISLF-QGOAFFKASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4454338

   ---

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: 659.54

Molecular Weight (Monoisotopic): 658.1103

AlogP: 8.87

#Rotatable Bonds: 8

Polar Surface Area: 75.72

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.32

CX LogP: 8.63

CX LogD: 8.63

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.15

Np Likeness Score: -0.18

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