2-(4-(4-((2-(3-(But-3-yn-1-yl)-3H-diazirin-3-yl)ethyl)(ethyl)amino)phenoxy)-3-fluorophenyl)-5-fluoro-3-methylquinolin-4(1H)-one

ID: ALA4558413

PubChem CID: 155557723

Max Phase: Preclinical

Molecular Formula: C31H28F2N4O2

Molecular Weight: 526.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C#CCCC1(CCN(CC)c2ccc(Oc3ccc(-c4[nH]c5cccc(F)c5c(=O)c4C)cc3F)cc2)N=N1

Standard InChI:  InChI=1S/C31H28F2N4O2/c1-4-6-16-31(35-36-31)17-18-37(5-2)22-11-13-23(14-12-22)39-27-15-10-21(19-25(27)33)29-20(3)30(38)28-24(32)8-7-9-26(28)34-29/h1,7-15,19H,5-6,16-18H2,2-3H3,(H,34,38)

Standard InChI Key:  SSOARXDSKFKJSL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   10.6344  -25.6755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6333  -26.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3414  -26.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3396  -25.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0482  -25.6719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.1756  -26.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.2946  -28.1413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   18.4155  -27.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4172  -26.9189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7051  -26.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0002  -26.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8750  -28.9555    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.1250  -26.5104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.8326  -26.9191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1251  -25.6932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   21.9558  -26.5108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6635  -26.9196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   19.8329  -25.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  1  3  2  0
  4  5  2  0
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  7 22  1  0
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 37 38  3  0
 33 39  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4558413

   ---

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: 526.59

Molecular Weight (Monoisotopic): 526.2180

AlogP: 7.37

#Rotatable Bonds: 10

Polar Surface Area: 70.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.39

CX LogP: 7.31

CX LogD: 7.31

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.22

Np Likeness Score: -0.70

References

1. Yang Y, Cao L, Gao H, Wu Y, Wang Y, Fang F, Lan T, Lou Z, Rao Y..  (2019)  Discovery, Optimization, and Target Identification of Novel Potent Broad-Spectrum Antiviral Inhibitors.,  62  (8): [PMID:30938999] [10.1021/acs.jmedchem.9b00091]

Source

Source(1):

• Scientific Literature