7-(benzyloxy)-2-oxo-N-phenyl-2H-chromene-3-carboxamide

ID: ALA4788587

PubChem CID: 162668516

Max Phase: Preclinical

Molecular Formula: C23H17NO4

Molecular Weight: 371.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1cc2ccc(OCc3ccccc3)cc2oc1=O

Standard InChI:  InChI=1S/C23H17NO4/c25-22(24-18-9-5-2-6-10-18)20-13-17-11-12-19(14-21(17)28-23(20)26)27-15-16-7-3-1-4-8-16/h1-14H,15H2,(H,24,25)

Standard InChI Key:  CVPLBJIFGTZNIV-UHFFFAOYSA-N

Molfile:  

 
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   34.8253  -28.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5349  -27.7616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5321  -26.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   36.9475  -26.9336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2433  -28.1691    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   37.6591  -28.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.6538  -26.5224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6508  -25.7053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   38.3629  -26.9285    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.4092  -28.1701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.7018  -27.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.5765  -28.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2888  -29.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9935  -28.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0692  -26.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.7740  -26.9250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4798  -26.5145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   39.7631  -25.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.0603  -25.7034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4788587

   ---

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: 371.39

Molecular Weight (Monoisotopic): 371.1158

AlogP: 4.62

#Rotatable Bonds: 5

Polar Surface Area: 68.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.14

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -0.86

References

1. Ji H,Tan Y,Gan N,Zhang J,Li S,Zheng X,Wang Z,Yi W.  (2021)  Synthesis and anticancer activity of new coumarin-3-carboxylic acid derivatives as potential lactatetransportinhibitors.,  29  [PMID:33221062] [10.1016/j.bmc.2020.115870]

Source

Source(1):

• Scientific Literature