SID104223914

ID: ALA3187969

PubChem CID: 49852924

Max Phase: Preclinical

Molecular Formula: C24H17ClN6O4

Molecular Weight: 488.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#CNC(=O)c1ccc(-n2cccc2/C=C2\NC(=O)N(CC(=O)Nc3ccc(Cl)cc3)C2=O)cc1

Standard InChI:  InChI=1S/C24H17ClN6O4/c25-16-5-7-17(8-6-16)28-21(32)13-31-23(34)20(29-24(31)35)12-19-2-1-11-30(19)18-9-3-15(4-10-18)22(33)27-14-26/h1-12H,13H2,(H,27,33)(H,28,32)(H,29,35)/b20-12-

Standard InChI Key:  OQMZLFHZOOVBEY-NDENLUEZSA-N

Molfile:  

     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
    3.9348    0.7211    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0022   -1.1630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3009   -4.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9748   -1.2901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5109    2.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0798   -2.6315    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2107   -1.3049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2261   -2.9090    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1734   -2.0687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    2.4071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    4.0516    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1403   -2.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336   -1.9169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4729   -3.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5390   -1.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7545   -1.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8997   -2.7176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3494   -2.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191   -2.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5013   -0.0672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9284   -0.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    1.1710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5029    0.7585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9309    0.7590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234   -1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2228    1.9961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4472   -1.4208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2491   -0.6421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5222    0.0059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -0.7293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    0.0496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9348    3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0
  2 13  2  0
  3 14  2  0
  4 21  2  0
  5 29  2  0
  6 13  1  0
  6 14  1  0
  6 18  1  0
  7 15  1  0
  7 17  1  0
  7 20  1  0
  8 12  1  0
  8 14  1  0
  9 21  1  0
  9 28  1  0
 10 29  1  0
 10 35  1  0
 11 35  3  0
 12 13  1  0
 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  2  0
 28 31  1  0
 30 33  1  0
 31 34  2  0
 32 33  2  0
 32 34  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3187969

   4-[2-[(Z)-[1-[2-(4-chloroanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-N-cyanobenzamide

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: 488.89

Molecular Weight (Monoisotopic): 488.1000

AlogP: 2.87

#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: 9.49

CX Basic pKa: ┄

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.21

Np Likeness Score: -1.82

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays