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

ID: ALA4439945

Chembl Id: CHEMBL4439945

PubChem CID: 155514250

Max Phase: Preclinical

Molecular Formula: C18H17Cl2N3O5

Molecular Weight: 426.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)[C@H](NC(=O)c1cc(Cl)ccc1O)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl

Standard InChI:  InChI=1S/C18H17Cl2N3O5/c1-9(2)16(22-17(25)12-7-10(19)3-6-15(12)24)18(26)21-14-5-4-11(23(27)28)8-13(14)20/h3-9,16,24H,1-2H3,(H,21,26)(H,22,25)/t16-/m0/s1

Standard InChI Key:  RIVKOLSIEKHGIO-INIZCTEOSA-N

Alternative Forms

1. Parent:

   

   ALA4439945

   ---

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: 426.26

Molecular Weight (Monoisotopic): 425.0545

AlogP: 4.00

#Rotatable Bonds: 6

Polar Surface Area: 121.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.66

CX Basic pKa: ┄

CX LogP: 4.91

CX LogD: 4.72

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -1.54

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]

2. Xu J,Berastegui-Cabrera J,Ye N,Carretero-Ledesma M,Pachón-Díaz J,Chen H,Pachón-Ibáñez ME,Sánchez-Céspedes J,Zhou J.  (2020)  Discovery of Novel Substituted N-(4-Amino-2-chlorophenyl)-5-chloro-2-hydroxybenzamide Analogues as Potent Human Adenovirus Inhibitors.,  63  (21): [PMID:33112138] [10.1021/acs.jmedchem.0c01226]

Source

Source(1):

• Scientific Literature