C0225445

ID: ALA4514554

PubChem CID: 45499923

Max Phase: Preclinical

Molecular Formula: C24H21ClN6O2

Molecular Weight: 460.93

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)Cn2nc3c4cc(-c5ccc(C)c(C)c5)nn4ccn3c2=O)c(Cl)c1

Standard InChI:  InChI=1S/C24H21ClN6O2/c1-14-4-7-19(18(25)10-14)26-22(32)13-31-24(33)29-8-9-30-21(23(29)28-31)12-20(27-30)17-6-5-15(2)16(3)11-17/h4-12H,13H2,1-3H3,(H,26,32)

Standard InChI Key:  QBPLUBFXIOSMPQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   -1.5669    0.7062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4717    1.8317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3393   -0.5738    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6110   -1.8759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621   -0.5517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1186   -0.2648    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6099    1.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7452    3.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1072    4.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3325    3.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1959    1.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1761    0.9820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8339    1.0456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4221    3.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.9504    1.2359    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2371    2.0020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2184    3.5027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717    4.0895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5083    4.2701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4896    5.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    6.5020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1582    8.0019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4462    8.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7560    8.0394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7777    6.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8255    5.9547    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -6.4289    9.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7202   -1.0340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  1  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
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 12 16  1  0
  8 17  1  0
  6 18  1  0
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 18 17  2  0
  3 19  1  0
 19 20  1  0
 20  2  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 30 31  1  0
 28 32  1  0
 19 33  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4514554

   N-(2-chloro-4-methylphenyl)-2-(9-(3,4-dimethylphenyl)-3-oxopyrazolo[1,5-a][1,2,4]triazolo[3,4-c]pyrazin-2(3H)-yl)acetamide

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: 460.93

Molecular Weight (Monoisotopic): 460.1415

AlogP: 4.03

#Rotatable Bonds: 4

Polar Surface Area: 85.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: ┄

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -2.31

References

1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of Karazin Kharkiv National University (Ukraine) compounds,  [10.6019/CHEMBL4513146]

Source

Source(1):

• CO-ADD antimicrobial screening data