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

ID: ALA4467724

PubChem CID: 155532681

Max Phase: Preclinical

Molecular Formula: C37H27BrN2O4

Molecular Weight: 643.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C/c2oc3c4c(ccc3c2C(=O)c2ccc(Br)cc2)OCC=C4)cc1

Standard InChI:  InChI=1S/C37H27BrN2O4/c1-2-42-29-17-12-24(13-18-29)35-26(23-40(39-35)28-7-4-3-5-8-28)14-20-33-34(36(41)25-10-15-27(38)16-11-25)31-19-21-32-30(37(31)44-33)9-6-22-43-32/h3-21,23H,2,22H2,1H3/b20-14+

Standard InChI Key:  KLQNVBVGAHWMAP-XSFVSMFZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4467724

   ---

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: 643.54

Molecular Weight (Monoisotopic): 642.1154

AlogP: 9.25

#Rotatable Bonds: 8

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: 9.14

CX LogD: 9.14

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.15

Np Likeness Score: -0.35

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