SID104223916

ID: ALA3183925

PubChem CID: 49852809

Max Phase: Preclinical

Molecular Formula: C24H17FN6O4

Molecular Weight: 472.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CNC(=O)c1ccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3cccc(F)c3)C2=O)cc1

Standard InChI:  InChI=1S/C24H17FN6O4/c25-16-3-1-4-17(11-16)28-21(32)13-31-23(34)20(29-24(31)35)12-19-5-2-10-30(19)18-8-6-15(7-9-18)22(33)27-14-26/h1-12H,13H2,(H,27,33)(H,28,32)(H,29,35)/b20-12-

Standard InChI Key:  FEPBDJUPXCYVBO-NDENLUEZSA-N

Molfile:  

     RDKit          2D

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   -0.2815   -4.0509    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937   -1.2899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4908    2.4067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0989   -2.6311    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9150    4.0509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9087   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4834    0.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    0.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6421   -1.3771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2028    1.9958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 32  1  0
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  6 18  1  0
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 12 16  2  0
 15 16  1  0
 15 19  2  0
 17 23  2  0
 17 24  1  0
 18 21  1  0
 19 22  1  0
 20 22  2  0
 23 26  1  0
 24 27  2  0
 25 26  2  0
 25 27  1  0
 25 29  1  0
 28 30  1  0
 28 31  2  0
 30 32  2  0
 31 33  1  0
 32 34  1  0
 33 34  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3183925

   N-cyano-4-[2-[(Z)-[1-[2-(3-fluoroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 472.44

Molecular Weight (Monoisotopic): 472.1295

AlogP: 2.36

#Rotatable Bonds: 6

Polar Surface Area: 136.33

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.48

CX Basic pKa: ┄

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.22

Np Likeness Score: -1.95

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays