N-methyl-N-(1-(2-((1-methyl-1H-pyrazol-5-yl)amino)benzoyl)piperidin-4-yl)-4-cyano-benzamide

ID: ALA4644469

PubChem CID: 156017664

Max Phase: Preclinical

Molecular Formula: C25H26N6O2

Molecular Weight: 442.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(C#N)cc1)C1CCN(C(=O)c2ccccc2Nc2ccnn2C)CC1

Standard InChI:  InChI=1S/C25H26N6O2/c1-29(24(32)19-9-7-18(17-26)8-10-19)20-12-15-31(16-13-20)25(33)21-5-3-4-6-22(21)28-23-11-14-27-30(23)2/h3-11,14,20,28H,12-13,15-16H2,1-2H3

Standard InChI Key:  ZPTFDKZRWABHBL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   38.0471   -4.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.4540   -3.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.4551   -4.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.0460   -5.6525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   35.7750   -6.3849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7205   -4.9560    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   42.1259   -5.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.1323   -4.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.7140   -6.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.9431   -5.6693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   40.8989   -6.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.4872   -7.0698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.8926   -7.7804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   40.4838   -8.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   40.0729   -9.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  8 17  2  0
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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 25  1  0
 32 33  3  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4644469

   ---

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: 442.52

Molecular Weight (Monoisotopic): 442.2117

AlogP: 3.41

#Rotatable Bonds: 5

Polar Surface Area: 94.26

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.26

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.65

Np Likeness Score: -2.02

References

1. Ji D, Zhang W, Xu Y, Zhang JJ..  (2020)  Design, synthesis and biological evaluation of anthranilamide derivatives as potent SMO inhibitors.,  28  (6): [PMID:32063403] [10.1016/j.bmc.2020.115354]

Source

Source(1):

• Scientific Literature