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

ID: ALA4514746

PubChem CID: 129833249

Max Phase: Preclinical

Molecular Formula: C22H14BrN3O2S

Molecular Weight: 464.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2cc3ccccc3oc2=O)n(-c2nc(-c3ccc(Br)cc3)cs2)n1

Standard InChI:  InChI=1S/C22H14BrN3O2S/c1-13-10-19(17-11-15-4-2-3-5-20(15)28-21(17)27)26(25-13)22-24-18(12-29-22)14-6-8-16(23)9-7-14/h2-12H,1H3

Standard InChI Key:  BCXBNLSKBFXXDY-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.9720  -24.1099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9754  -24.9351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6877  -25.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6810  -23.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4021  -23.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9913  -22.7066    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1925  -22.8791    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5862  -22.3338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6690  -21.5208    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9214  -21.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3765  -21.7999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7874  -22.5062    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2173  -23.4096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9155  -20.3720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6240  -19.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6185  -19.1413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9059  -18.7362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1974  -19.1551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064  -19.9718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8989  -17.9190    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 26 27  1  0
 27 28  2  0
 28 23  1  0
 26 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514746

   ---

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: 464.34

Molecular Weight (Monoisotopic): 462.9990

AlogP: 5.84

#Rotatable Bonds: 3

Polar Surface Area: 60.92

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.44

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.31

Np Likeness Score: -1.48

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