Ethyl 7-((1-(4-fluorobenzyl)-1H-1,2,3-triazol-4-yl)methoxy)-2-oxo-2H-chromene-3-carboxylate

ID: ALA4461573

PubChem CID: 155528552

Max Phase: Preclinical

Molecular Formula: C22H18FN3O5

Molecular Weight: 423.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc2ccc(OCc3cn(Cc4ccc(F)cc4)nn3)cc2oc1=O

Standard InChI:  InChI=1S/C22H18FN3O5/c1-2-29-21(27)19-9-15-5-8-18(10-20(15)31-22(19)28)30-13-17-12-26(25-24-17)11-14-3-6-16(23)7-4-14/h3-10,12H,2,11,13H2,1H3

Standard InChI Key:  XGRNHKJKKPZMBT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   25.0990   -2.9052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   29.4705   -3.7306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   30.6914   -3.1905    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.1406   -2.5762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5134   -3.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9284   -3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.5136   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9279   -5.3270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7538   -5.3246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1636   -4.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7469   -3.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.1698   -6.0370    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4461573

   ---

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: 423.40

Molecular Weight (Monoisotopic): 423.1230

AlogP: 3.33

#Rotatable Bonds: 7

Polar Surface Area: 96.45

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -1.46

References

1. Thanh ND, Hai DS, Ngoc Bich VT, Thu Hien PT, Ky Duyen NT, Mai NT, Dung TT, Toan VN, Kim Van HT, Dang LH, Toan DN, Thanh Van TT..  (2019)  Efficient click chemistry towards novel 1H-1,2,3-triazole-tethered 4H-chromene-d-glucose conjugates: Design, synthesis and evaluation of in vitro antibacterial, MRSA and antifungal activities.,  167  [PMID:30784879] [10.1016/j.ejmech.2019.01.060]

Source

Source(1):

• Scientific Literature