N-(2-methoxybenzyl)-4-methyl-N-(2-(piperazin-1-ylsulfonyl)ethyl)benzenesulfonamide

ID: ALA4785030

PubChem CID: 20971269

Max Phase: Preclinical

Molecular Formula: C21H29N3O5S2

Molecular Weight: 467.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1CN(CCS(=O)(=O)N1CCNCC1)S(=O)(=O)c1ccc(C)cc1

Standard InChI:  InChI=1S/C21H29N3O5S2/c1-18-7-9-20(10-8-18)31(27,28)24(17-19-5-3-4-6-21(19)29-2)15-16-30(25,26)23-13-11-22-12-14-23/h3-10,22H,11-17H2,1-2H3

Standard InChI Key:  SOMYPAYTDIYJAO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   16.1394   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.0183   -5.4445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0163   -2.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3089   -2.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6033   -2.9905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5990   -3.8080    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3066   -4.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0184   -3.8120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9632   -1.7711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.6697   -1.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  7  2  1  0
  2 24  1  0
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 24 29  1  0
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 28 29  1  0
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 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4785030

   N-(2-methoxybenzyl)-4-methyl-N-[2-(piperazinosulfonyl)ethyl]-1-benzenesulfonamide

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: 467.61

Molecular Weight (Monoisotopic): 467.1549

AlogP: 1.43

#Rotatable Bonds: 9

Polar Surface Area: 96.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.16

CX LogP: 1.46

CX LogD: 1.26

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.60

Np Likeness Score: -1.56

References

1. Liu Q,Miao Y,Wang X,Lv G,Peng Y,Li K,Li M,Qiu L,Lin J.  (2020)  Structure-based virtual screening and biological evaluation of novel non-bisphosphonate farnesyl pyrophosphate synthase inhibitors.,  186  [PMID:31785819] [10.1016/j.ejmech.2019.111905]

Source

Source(1):

• Scientific Literature