4-(tert-Butyl)-N-(2-chloro-4-(methylsulfonamido)benzyl)benzamide

ID: ALA4066332

Chembl Id: CHEMBL4066332

PubChem CID: 137631891

Max Phase: Preclinical

Molecular Formula: C19H23ClN2O3S

Molecular Weight: 394.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)NCc2ccc(NS(C)(=O)=O)cc2Cl)cc1

Standard InChI:  InChI=1S/C19H23ClN2O3S/c1-19(2,3)15-8-5-13(6-9-15)18(23)21-12-14-7-10-16(11-17(14)20)22-26(4,24)25/h5-11,22H,12H2,1-4H3,(H,21,23)

Standard InChI Key:  IMPXBWVTYSVBEU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4066332

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 394.92

Molecular Weight (Monoisotopic): 394.1118

AlogP: 3.94

#Rotatable Bonds: 5

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.32

CX Basic pKa: ┄

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -1.84

References

1. Schmidt J, Rotter M, Weiser T, Wittmann S, Weizel L, Kaiser A, Heering J, Goebel T, Angioni C, Wurglics M, Paulke A, Geisslinger G, Kahnt A, Steinhilber D, Proschak E, Merk D..  (2017)  A Dual Modulator of Farnesoid X Receptor and Soluble Epoxide Hydrolase To Counter Nonalcoholic Steatohepatitis.,  60  (18): [PMID:28845983] [10.1021/acs.jmedchem.7b00398]

2. Helmstädter M, Kaiser A, Brunst S, Schmidt J, Ronchetti R, Weizel L, Proschak E, Merk D..  (2021)  Second-Generation Dual FXR/sEH Modulators with Optimized Pharmacokinetics.,  64  (13.0): [PMID:34165993] [10.1021/acs.jmedchem.1c00831]

3. Li X, Li X, Liu F, Li S, Shi D..  (2021)  Rational Multitargeted Drug Design Strategy from the Perspective of a Medicinal Chemist.,  64  (15.0): [PMID:34313432] [10.1021/acs.jmedchem.1c00683]

4. Fang Y, Hegazy L, Finck BN, Elgendy B..  (2021)  Recent Advances in the Medicinal Chemistry of Farnesoid X Receptor.,  64  (24.0): [PMID:34889100] [10.1021/acs.jmedchem.1c01017]

Source

Source(1):

• Scientific Literature