3-(1-(4-(4-methoxyphenyl)thiazol-2-yl)-3-methyl-1H-pyrazol-5-yl)-2H-chromen-2-one

ID: ALA4514120

PubChem CID: 129833343

Max Phase: Preclinical

Molecular Formula: C23H17N3O3S

Molecular Weight: 415.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2csc(-n3nc(C)cc3-c3cc4ccccc4oc3=O)n2)cc1

Standard InChI:  InChI=1S/C23H17N3O3S/c1-14-11-20(18-12-16-5-3-4-6-21(16)29-22(18)27)26(25-14)23-24-19(13-30-23)15-7-9-17(28-2)10-8-15/h3-13H,1-2H3

Standard InChI Key:  NAKSEEFOJVRTGP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4514120

   ---

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: 415.47

Molecular Weight (Monoisotopic): 415.0991

AlogP: 5.09

#Rotatable Bonds: 4

Polar Surface Area: 70.15

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.44

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.38

Np Likeness Score: -1.35

References

1. Zhang L, Xu Z..  (2019)  Coumarin-containing hybrids and their anticancer activities.,  181  [PMID:31404864] [10.1016/j.ejmech.2019.111587]

Source

Source(1):

• Scientific Literature