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

ID: ALA4460349

Chembl Id: CHEMBL4460349

PubChem CID: 155528029

Max Phase: Preclinical

Molecular Formula: C19H19Cl2N3O5

Molecular Weight: 440.28

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H19Cl2N3O5/c1-3-10(2)17(23-18(26)13-8-11(20)4-7-16(13)25)19(27)22-15-6-5-12(24(28)29)9-14(15)21/h4-10,17,25H,3H2,1-2H3,(H,22,27)(H,23,26)/t10-,17+/m1/s1

Standard InChI Key:  RJHWGXRTWBZSIK-QGHHPUGFSA-N

Alternative Forms

1. Parent:

   

   ALA4460349

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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: 440.28

Molecular Weight (Monoisotopic): 439.0702

AlogP: 4.39

#Rotatable Bonds: 7

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: 5.36

CX LogD: 5.17

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.44

Np Likeness Score: -1.44

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