N-[(E)-2-Bromo-2-(2-methoxy-phenyl)-1-(piperidine-1-carbonyl)-vinyl]-benzamide

ID: ALA90650

Chembl Id: CHEMBL90650

PubChem CID: 3002797

Max Phase: Preclinical

Molecular Formula: C22H23BrN2O3

Molecular Weight: 443.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1/C(Br)=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1

Standard InChI:  InChI=1S/C22H23BrN2O3/c1-28-18-13-7-6-12-17(18)19(23)20(22(27)25-14-8-3-9-15-25)24-21(26)16-10-4-2-5-11-16/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,24,26)/b20-19+

Standard InChI Key:  ZJNCQJRXSYURBZ-FMQUCBEESA-N

Alternative Forms

1. Parent:

   

   ALA90650

   N-[(E)-2-bromo-2-(2-methoxyphenyl)-1-(piperidine-1-carbonyl)vinyl]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: 443.34

Molecular Weight (Monoisotopic): 442.0892

AlogP: 4.20

#Rotatable Bonds: 5

Polar Surface Area: 58.64

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: ┄

CX LogP: 3.31

CX LogD: 3.31

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -0.88

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