2-(1,4-dimethylpiperazin-2-ylideneamino)-5-nitro-N-phenylbenzamide

ID: ALA4748176

Chembl Id: CHEMBL4748176

Max Phase: Preclinical

Molecular Formula: C19H21N5O3

Molecular Weight: 367.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN1CCN(C)/C(=N\c2ccc([N+](=O)[O-])cc2C(=O)Nc2ccccc2)C1

Standard InChI:  InChI=1S/C19H21N5O3/c1-22-10-11-23(2)18(13-22)21-17-9-8-15(24(26)27)12-16(17)19(25)20-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,20,25)/b21-18-

Standard InChI Key:  DCAMTBFFNOHDAW-UZYVYHOESA-N

Alternative Forms

1. Parent:

   

   ALA4748176

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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: 367.41

Molecular Weight (Monoisotopic): 367.1644

AlogP: 2.75

#Rotatable Bonds: 4

Polar Surface Area: 91.08

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: 5.61

CX LogP: 2.38

CX LogD: 2.37

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.58

References

1. Zhang H,Harmon M,Radoshitzky SR,Soloveva V,Kane CD,Duplantier AJ,Ogungbe IV.  (2020)  Vinyl Sulfone-Based Inhibitors of Nonstructural Protein 2 Block the Replication of Venezuelan Equine Encephalitis Virus.,  11  (11): [PMID:33214821] [10.1021/acsmedchemlett.0c00215]

Source

Source(1):

• Scientific Literature