(S)-5-Chloro-N-(1-((2-chloro-4-nitrophenyl)amino)-3-methyl-1-oxobutan-2-yl)-2-(methylsulfonamido)benzamide

ID: ALA4436153

Chembl Id: CHEMBL4436153

PubChem CID: 155511675

Max Phase: Preclinical

Molecular Formula: C19H20Cl2N4O6S

Molecular Weight: 503.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)c1cc(Cl)ccc1NS(C)(=O)=O)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl

Standard InChI:  InChI=1S/C19H20Cl2N4O6S/c1-10(2)17(19(27)22-16-7-5-12(25(28)29)9-14(16)21)23-18(26)13-8-11(20)4-6-15(13)24-32(3,30)31/h4-10,17,24H,1-3H3,(H,22,27)(H,23,26)/t17-/m0/s1

Standard InChI Key:  QJKVNPFWMGSBAG-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4436153

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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: 503.36

Molecular Weight (Monoisotopic): 502.0481

AlogP: 3.67

#Rotatable Bonds: 8

Polar Surface Area: 147.51

Molecular Species: ACID

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 5.06

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 2.01

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.87

References

1. Xu J, Berastegui-Cabrera J, Chen H, Pachón J, Zhou J, Sánchez-Céspedes J..  (2020)  Structure-Activity Relationship Studies on Diversified Salicylamide Derivatives as Potent Inhibitors of Human Adenovirus Infection.,  63  (6): [PMID:32045239] [10.1021/acs.jmedchem.9b01950]

Source

Source(1):

• Scientific Literature