5-((Anthracen-9-yl)methylidene)-2-((5-methylisoxazol-3-yl)amino)thiazol-4(5H)-one

ID: ALA4751362

Chembl Id: CHEMBL4751362

PubChem CID: 162652339

Max Phase: Preclinical

Molecular Formula: C22H15N3O2S

Molecular Weight: 385.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC2=NC(=O)/C(=C\c3c4ccccc4cc4ccccc34)S2)no1

Standard InChI:  InChI=1S/C22H15N3O2S/c1-13-10-20(25-27-13)23-22-24-21(26)19(28-22)12-18-16-8-4-2-6-14(16)11-15-7-3-5-9-17(15)18/h2-12H,1H3,(H,23,24,25,26)/b19-12+

Standard InChI Key:  BEJMCFWWVSSWOF-XDHOZWIPSA-N

Alternative Forms

1. Parent:

   

   ALA4751362

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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: 385.45

Molecular Weight (Monoisotopic): 385.0885

AlogP: 5.37

#Rotatable Bonds: 2

Polar Surface Area: 67.49

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.06

CX Basic pKa: 0.78

CX LogP: 4.79

CX LogD: 4.79

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.37

Np Likeness Score: -1.43

References

1. Warda ET,Shehata IA,El-Ashmawy MB,El-Gohary NS.  (2020)  New series of isoxazole derivatives targeting EGFR-TK: Synthesis, molecular modeling and antitumor evaluation.,  28  (21.0): [PMID:33065442] [10.1016/j.bmc.2020.115674]

Source

Source(1):

• Scientific Literature