N-((1-(2-methylpyridin-4-yl)piperidin-4-yl)methyl)quinoline-8-sulfonamide

ID: ALA4515658

Cas Number: 2034259-81-7

PubChem CID: 92074669

Max Phase: Preclinical

Molecular Formula: C21H24N4O2S

Molecular Weight: 396.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(N2CCC(CNS(=O)(=O)c3cccc4cccnc34)CC2)ccn1

Standard InChI:  InChI=1S/C21H24N4O2S/c1-16-14-19(7-11-22-16)25-12-8-17(9-13-25)15-24-28(26,27)20-6-2-4-18-5-3-10-23-21(18)20/h2-7,10-11,14,17,24H,8-9,12-13,15H2,1H3

Standard InChI Key:  VCRYBLYXUKAWBL-UHFFFAOYSA-N

Molfile:  

 
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   40.8099  -17.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   37.5729  -17.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5717  -18.0796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.9866  -17.2564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   39.6949  -18.4862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   41.1103  -18.4844    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   41.8175  -18.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   42.5257  -18.4826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   43.9354  -19.3014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   44.6387  -19.7116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   44.6353  -20.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3412  -20.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.0509  -20.5333    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   46.0503  -19.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   45.3438  -19.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7576  -19.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 26 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4515658

   N-{[1-(2-methylpyridin-4-yl)piperidin-4-yl]methyl}quinoline-8-sulfonamide

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: 396.52

Molecular Weight (Monoisotopic): 396.1620

AlogP: 3.13

#Rotatable Bonds: 5

Polar Surface Area: 75.19

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.65

CX Basic pKa: 8.94

CX LogP: 1.83

CX LogD: 0.99

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.72

Np Likeness Score: -1.68

References

1. Zhou Y, Tao P, Wang M, Xu P, Lu W, Lei P, You Q..  (2019)  Development of novel human lactate dehydrogenase A inhibitors: High-throughput screening, synthesis, and biological evaluations.,  177  [PMID:31129449] [10.1016/j.ejmech.2019.05.033]

Source

Source(1):

• Scientific Literature