SID7966378

ID: ALA1541299

PubChem CID: 5308194

Max Phase: Preclinical

Molecular Formula: C24H24FN5O2S

Molecular Weight: 465.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC(=O)CSc2nnc(Cc3cccn3C)n2-c2ccc(F)cc2)cc1

Standard InChI:  InChI=1S/C24H24FN5O2S/c1-3-32-21-12-8-18(9-13-21)26-23(31)16-33-24-28-27-22(15-20-5-4-14-29(20)2)30(24)19-10-6-17(25)7-11-19/h4-14H,3,15-16H2,1-2H3,(H,26,31)

Standard InChI Key:  AQWLMIPFBWNYFH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -5.1146    1.3121    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    4.8421    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1692   -0.5989    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0854   -3.5297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    1.5421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2500    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0750    0.2725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6836   -0.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7715   -0.3019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9951    1.0572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9299   -0.3960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5561   -0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3779    0.2171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6000   -1.1088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3981   -0.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8154   -1.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2131   -1.6609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2569   -2.7228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6438   -2.1707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0415   -2.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6985   -4.0818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5270   -4.8887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  1 21  1  0
  2 19  1  0
  3 23  2  0
  4 29  1  0
  4 32  1  0
  5 10  1  0
  5 11  1  0
  5 12  1  0
  6  7  1  0
  6 10  2  0
  7 11  2  0
  8 14  1  0
  8 22  1  0
  8 26  1  0
  9 23  1  0
  9 25  1  0
 10 13  1  0
 12 15  2  0
 12 16  1  0
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 14 20  2  0
 15 17  1  0
 16 18  2  0
 17 19  2  0
 18 19  1  0
 20 24  1  0
 21 23  1  0
 22 24  2  0
 25 27  2  0
 25 28  1  0
 27 30  1  0
 28 31  2  0
 29 30  2  0
 29 31  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1541299

   N-(4-ethoxyphenyl)-2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

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: 465.55

Molecular Weight (Monoisotopic): 465.1635

AlogP: 4.47

#Rotatable Bonds: 9

Polar Surface Area: 73.97

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.40

CX LogP: 4.21

CX LogD: 4.21

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.37

Np Likeness Score: -2.65

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays