3-(3,4,5-Trimethoxyphenyl)-5-((9-methyl-9H-carbazol-3-yl)methylene)-2-thioxothiazolidin-4-one

ID: ALA4513832

PubChem CID: 155539048

Max Phase: Preclinical

Molecular Formula: C26H22N2O4S2

Molecular Weight: 490.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N2C(=O)/C(=C/c3ccc4c(c3)c3ccccc3n4C)SC2=S)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H22N2O4S2/c1-27-19-8-6-5-7-17(19)18-11-15(9-10-20(18)27)12-23-25(29)28(26(33)34-23)16-13-21(30-2)24(32-4)22(14-16)31-3/h5-14H,1-4H3/b23-12-

Standard InChI Key:  PXJZXSBMOOBVMA-FMCGGJTJSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513832

   ---

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: 490.61

Molecular Weight (Monoisotopic): 490.1021

AlogP: 5.76

#Rotatable Bonds: 5

Polar Surface Area: 52.93

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.26

Np Likeness Score: -0.96

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