3-(3-bromo-4-hydroxybenzoyl)-4-(3-bromo-4-hydroxyphenyl)-5-((1-methyl-1H-indol-3-yl)methylene)furan-2(5H)-one

ID: ALA4757347

PubChem CID: 162657207

Max Phase: Preclinical

Molecular Formula: C27H17Br2NO5

Molecular Weight: 595.24

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(/C=C2\OC(=O)C(C(=O)c3ccc(O)c(Br)c3)=C2c2ccc(O)c(Br)c2)c2ccccc21

Standard InChI:  InChI=1S/C27H17Br2NO5/c1-30-13-16(17-4-2-3-5-20(17)30)12-23-24(14-6-8-21(31)18(28)10-14)25(27(34)35-23)26(33)15-7-9-22(32)19(29)11-15/h2-13,31-32H,1H3/b23-12-

Standard InChI Key:  YMTMVCBCEHZCLO-FMCGGJTJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4757347

   ---

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: 595.24

Molecular Weight (Monoisotopic): 592.9473

AlogP: 6.35

#Rotatable Bonds: 4

Polar Surface Area: 88.76

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.31

CX Basic pKa: ┄

CX LogP: 6.47

CX LogD: 5.07

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.16

Np Likeness Score: 0.23

References

1. Bekri S,Desriac F,Barreau M,Clamens T,Gallavardin T,Nahenec-Martel PL,Vieillard J,Datoussaid Y,Choukchou-Braham N,Lesouhaitier O,Franck X,Leleu S.  (2020)  New antibacterial cadiolide analogues active against antibiotic-resistant strains.,  30  (21.0): [PMID:32987133] [10.1016/j.bmcl.2020.127580]

Source

Source(1):

• Scientific Literature