3-(5-(4-Methoxyphenyl)-1,3,4-thiadiazol-2-yl)-5-((9-methyl-9H-carbazol-3-yl)methylene)-2-thioxothiazolidin-4-one

ID: ALA4561020

PubChem CID: 155558627

Max Phase: Preclinical

Molecular Formula: C26H18N4O2S3

Molecular Weight: 514.66

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nnc(N3C(=O)/C(=C/c4ccc5c(c4)c4ccccc4n5C)SC3=S)s2)cc1

Standard InChI:  InChI=1S/C26H18N4O2S3/c1-29-20-6-4-3-5-18(20)19-13-15(7-12-21(19)29)14-22-24(31)30(26(33)34-22)25-28-27-23(35-25)16-8-10-17(32-2)11-9-16/h3-14H,1-2H3/b22-14-

Standard InChI Key:  RGJYFHHWAIWDET-HMAPJEAMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4561020

   ---

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: 514.66

Molecular Weight (Monoisotopic): 514.0592

AlogP: 6.26

#Rotatable Bonds: 4

Polar Surface Area: 60.25

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.29

CX LogD: 6.29

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -1.39

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