(R)-5-Chloro-N-(1-((2-chloro-4-nitrophenyl)amino)-1-oxo-3-phenylpropan-2-yl)-2-hydroxybenzamide

ID: ALA4531551

Chembl Id: CHEMBL4531551

PubChem CID: 155546400

Max Phase: Preclinical

Molecular Formula: C22H17Cl2N3O5

Molecular Weight: 474.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N[C@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl)c1cc(Cl)ccc1O

Standard InChI:  InChI=1S/C22H17Cl2N3O5/c23-14-6-9-20(28)16(11-14)21(29)26-19(10-13-4-2-1-3-5-13)22(30)25-18-8-7-15(27(31)32)12-17(18)24/h1-9,11-12,19,28H,10H2,(H,25,30)(H,26,29)/t19-/m1/s1

Standard InChI Key:  SCHBVSWYFNRIDH-LJQANCHMSA-N

Alternative Forms

1. Parent:

   

   ALA4531551

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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: 474.30

Molecular Weight (Monoisotopic): 473.0545

AlogP: 4.59

#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: 5.68

CX LogD: 5.49

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.34

Np Likeness Score: -1.28

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