6-bromo-3-(2-(2-((9-methyl-9H-carbazol-3-yl)methylene)hydrazinyl)thiazol-4-yl)-2H-chromen-2-one

ID: ALA4568877

PubChem CID: 155560279

Max Phase: Preclinical

Molecular Formula: C26H17BrN4O2S

Molecular Weight: 529.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cc5cc(Br)ccc5oc4=O)cs3)ccc21

Standard InChI:  InChI=1S/C26H17BrN4O2S/c1-31-22-5-3-2-4-18(22)19-10-15(6-8-23(19)31)13-28-30-26-29-21(14-34-26)20-12-16-11-17(27)7-9-24(16)33-25(20)32/h2-14H,1H3,(H,29,30)/b28-13+

Standard InChI Key:  QYOWQMYSACYPOA-XODNFHPESA-N

Molfile:  

 
     RDKit          2D

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   44.1434   -4.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.7465   -3.8705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   44.3156   -5.2155    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   44.0561   -0.6768    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4568877

   ---

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: 529.42

Molecular Weight (Monoisotopic): 528.0256

AlogP: 6.77

#Rotatable Bonds: 4

Polar Surface Area: 72.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.60

CX Basic pKa: 4.90

CX LogP: 7.12

CX LogD: 7.11

Aromatic Rings: 6

Heavy Atoms: 34

QED Weighted: 0.16

Np Likeness Score: -1.28

References

1. Shaikh MS, Kanhed AM, Chandrasekaran B, Palkar MB, Agrawal N, Lherbet C, Hampannavar GA, Karpoormath R..  (2019)  Discovery of novel N-methyl carbazole tethered rhodanine derivatives as direct inhibitors of Mycobacterium tuberculosis InhA.,  29  (16): [PMID:31227345] [10.1016/j.bmcl.2019.06.015]

Source

Source(1):

• Scientific Literature