N-methyl-N-phenyl-4-(phenylsulfamoyl)benzamide

ID: ALA5206718

PubChem CID: 17537432

Max Phase: Preclinical

Molecular Formula: C20H18N2O3S

Molecular Weight: 366.44

Names and Identifiers

Canonical SMILES:  CN(C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C20H18N2O3S/c1-22(18-10-6-3-7-11-18)20(23)16-12-14-19(15-13-16)26(24,25)21-17-8-4-2-5-9-17/h2-15,21H,1H3

Standard InChI Key:  QMPRRTXLBJHTKM-UHFFFAOYSA-N

Molfile:  

 
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    4.2839    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.8289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1419   -0.4106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5206718

   N-methyl-N-phenyl-4-(phenylsulfamoyl)benzamide

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: 366.44

Molecular Weight (Monoisotopic): 366.1038

AlogP: 3.76

#Rotatable Bonds: 5

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: 7.59

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: 3.23

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.74

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