2-(1-(1-(4-(Cyclohexylethynyl)phenyl)-5-methyl-1H-pyrazol-4-yl)ethylidene)hydrazinecarboximidamide

ID: ALA4583476

PubChem CID: 155561736

Max Phase: Preclinical

Molecular Formula: C21H26N6

Molecular Weight: 362.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=N)N)c1cnn(-c2ccc(C#CC3CCCCC3)cc2)c1C

Standard InChI:  InChI=1S/C21H26N6/c1-15(25-26-21(22)23)20-14-24-27(16(20)2)19-12-10-18(11-13-19)9-8-17-6-4-3-5-7-17/h10-14,17H,3-7H2,1-2H3,(H4,22,23,26)/b25-15+

Standard InChI Key:  OGKSREZWLIGFHO-MFKUBSTISA-N

Molfile:  

 
     RDKit          2D

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   35.5454  -13.9521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0253  -13.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5419  -12.6286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7671  -12.8859    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1071  -14.1833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3610  -13.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7011  -14.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.7875  -15.1420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.5395  -15.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1963  -14.9897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1278  -15.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4716  -16.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7993  -14.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8126  -16.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8425  -13.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2522  -13.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2500  -12.5810    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0672  -12.5797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.4747  -11.8714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   39.2919  -11.8701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   38.0650  -11.1643    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.0672  -16.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4099  -16.7347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4947  -17.5478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2428  -17.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9060  -17.3972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 14  1  0
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  3 16  1  0
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 20 22  1  0
 15 23  1  0
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 25 26  1  0
 26 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4583476

   ---

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: 362.48

Molecular Weight (Monoisotopic): 362.2219

AlogP: 3.32

#Rotatable Bonds: 3

Polar Surface Area: 92.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.53

CX LogP: 3.69

CX LogD: 3.32

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.34

Np Likeness Score: -1.35

References

1. Hammad A, Abutaleb NS, Elsebaei MM, Norvil AB, Alswah M, Ali AO, Abdel-Aleem JA, Alattar A, Bayoumi SA, Gowher H, Seleem MN, Mayhoub AS..  (2019)  From Phenylthiazoles to Phenylpyrazoles: Broadening the Antibacterial Spectrum toward Carbapenem-Resistant Bacteria.,  62  (17): [PMID:31369262] [10.1021/acs.jmedchem.9b00720]

Source

Source(1):

• Scientific Literature