2-((2,5-dimethylphenyl)amino)-N-(3-ethylphenyl)-5-oxo-5H-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

ID: ALA5196773

PubChem CID: 46278385

Max Phase: Preclinical

Molecular Formula: C26H23N5O2S

Molecular Weight: 469.57

Names and Identifiers

Canonical SMILES:  CCc1cccc(NC(=O)c2ccc3c(=O)n4nc(Nc5cc(C)ccc5C)sc4nc3c2)c1

Standard InChI:  InChI=1S/C26H23N5O2S/c1-4-17-6-5-7-19(13-17)27-23(32)18-10-11-20-22(14-18)29-26-31(24(20)33)30-25(34-26)28-21-12-15(2)8-9-16(21)3/h5-14H,4H2,1-3H3,(H,27,32)(H,28,30)

Standard InChI Key:  AOZHVMLGXNKLRR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5196773

   2-[(2,5-dimethylphenyl)amino]-N-(3-ethylphenyl)-5-oxo-5H-[1,3,4]thiadiazolo[2,3-b]quinazoline-8-carboxamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 469.57

Molecular Weight (Monoisotopic): 469.1572

AlogP: 5.48

#Rotatable Bonds: 5

Polar Surface Area: 88.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.04

CX LogD: 7.04

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.36

Np Likeness Score: -2.10

References

1. Lidumniece E, Withers-Martinez C, Hackett F, Blackman MJ, Jirgensons A..  (2022)  Subtilisin-like Serine Protease 1 (SUB1) as an Emerging Antimalarial Drug Target: Current Achievements in Inhibitor Discovery.,  65  (19.0): [PMID:36137276] [10.1021/acs.jmedchem.2c01093]

Source

Source(1):

• Scientific Literature