N-benzyl-4-(N-(3-chlorophenyl)sulfamoyl)-N-(prop-2-yn-1-yl)benzamide

ID: ALA5192852

PubChem CID: 168284596

Max Phase: Preclinical

Molecular Formula: C23H19ClN2O3S

Molecular Weight: 438.94

Names and Identifiers

Canonical SMILES:  C#CCN(Cc1ccccc1)C(=O)c1ccc(S(=O)(=O)Nc2cccc(Cl)c2)cc1

Standard InChI:  InChI=1S/C23H19ClN2O3S/c1-2-15-26(17-18-7-4-3-5-8-18)23(27)19-11-13-22(14-12-19)30(28,29)25-21-10-6-9-20(24)16-21/h1,3-14,16,25H,15,17H2

Standard InChI Key:  JIQRSOXWOSCNGR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.2124   -0.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2127   -1.0340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -1.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -2.2697    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    3.2151   -0.6178    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:

   

   ALA5192852

   ---

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: 438.94

Molecular Weight (Monoisotopic): 438.0805

AlogP: 4.42

#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: 7.51

CX Basic pKa: ┄

CX LogP: 4.32

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -2.05

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