2-(2-((9-methyl-9H-carbazol-3-yl)methylene)hydrazinyl)-4-(thiophen-2-yl)thiazole

ID: ALA4531403

PubChem CID: 155546298

Max Phase: Preclinical

Molecular Formula: C21H16N4S2

Molecular Weight: 388.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1c2ccccc2c2cc(/C=N/Nc3nc(-c4cccs4)cs3)ccc21

Standard InChI:  InChI=1S/C21H16N4S2/c1-25-18-6-3-2-5-15(18)16-11-14(8-9-19(16)25)12-22-24-21-23-17(13-27-21)20-7-4-10-26-20/h2-13H,1H3,(H,23,24)/b22-12+

Standard InChI Key:  OCSMJTPXMPKRGE-WSDLNYQXSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4531403

   ---

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: 388.52

Molecular Weight (Monoisotopic): 388.0816

AlogP: 5.96

#Rotatable Bonds: 4

Polar Surface Area: 42.21

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.69

CX Basic pKa: 5.64

CX LogP: 6.30

CX LogD: 6.23

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.30

Np Likeness Score: -1.86

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