N-benzyl-4-(benzylsulfamoyl)-N-methylbenzamide

ID: ALA5191969

PubChem CID: 109060572

Max Phase: Preclinical

Molecular Formula: C22H22N2O3S

Molecular Weight: 394.50

Names and Identifiers

Canonical SMILES:  CN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)NCc2ccccc2)cc1

Standard InChI:  InChI=1S/C22H22N2O3S/c1-24(17-19-10-6-3-7-11-19)22(25)20-12-14-21(15-13-20)28(26,27)23-16-18-8-4-2-5-9-18/h2-15,23H,16-17H2,1H3

Standard InChI Key:  KFFYLRAOVQQZOQ-UHFFFAOYSA-N

Molfile:  

 
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    0.7132   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0031   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8571   -0.8816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0160   -1.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4278    1.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425    0.3598    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8571    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    0.3598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2884   -0.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717   -0.4689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -0.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5717   -0.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2865   -0.8814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9986   -0.4694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5717    0.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 23 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5191969

   N-benzyl-4-(benzylsulfamoyl)-N-methylbenzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.50

Molecular Weight (Monoisotopic): 394.1351

AlogP: 3.44

#Rotatable Bonds: 7

Polar Surface Area: 66.48

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.88

CX Basic pKa: ┄

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.63

References

1. Hanke T, Mathea S, Woortman J, Salah E, Berger BT, Tumber A, Kashima R, Hata A, Kuster B, Müller S, Knapp S..  (2022)  Development and Characterization of Type I, Type II, and Type III LIM-Kinase Chemical Probes.,  65  (19.0): [PMID:36136092] [10.1021/acs.jmedchem.2c01106]

Source

Source(1):

• Scientific Literature