N-[(E)-2-Bromo-1-(piperidine-1-carbonyl)-2-o-tolyl-vinyl]-4-nitro-benzamide

ID: ALA419124

Chembl Id: CHEMBL419124

PubChem CID: 3002811

Max Phase: Preclinical

Molecular Formula: C22H22BrN3O4

Molecular Weight: 472.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1/C(Br)=C(\NC(=O)c1ccc([N+](=O)[O-])cc1)C(=O)N1CCCCC1

Standard InChI:  InChI=1S/C22H22BrN3O4/c1-15-7-3-4-8-18(15)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)16-9-11-17(12-10-16)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)/b20-19+

Standard InChI Key:  KGFOJNOJYVTDGC-FMQUCBEESA-N

Alternative Forms

1. Parent:

   

   ALA419124

   N-[(E)-2-bromo-2-(o-tolyl)-1-(piperidine-1-carbonyl)vinyl]-4-nitro-benzamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 472.34

Molecular Weight (Monoisotopic): 471.0794

AlogP: 4.41

#Rotatable Bonds: 5

Polar Surface Area: 92.55

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.42

CX Basic pKa: ┄

CX LogP: 3.92

CX LogD: 3.92

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: -1.29

References

1. Perni RB, Conway SC, Ladner SK, Zaifert K, Otto MJ, King RW..  (2000)  Phenylpropenamide derivatives as inhibitors of hepatitis B virus replication.,  10  (23): [PMID:11128652] [10.1016/s0960-894x(00)00544-8]

Source

Source(1):

• Scientific Literature