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

ID: ALA90301

Chembl Id: CHEMBL90301

PubChem CID: 3002796

Max Phase: Preclinical

Molecular Formula: C22H23BrN2O2

Molecular Weight: 427.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1/C(Br)=C(\NC(=O)c1ccccc1)C(=O)N1CCCCC1

Standard InChI:  InChI=1S/C22H23BrN2O2/c1-16-10-6-7-13-18(16)19(23)20(22(27)25-14-8-3-9-15-25)24-21(26)17-11-4-2-5-12-17/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,24,26)/b20-19+

Standard InChI Key:  XEKFJRJIBATNSW-FMQUCBEESA-N

Alternative Forms

1. Parent:

   

   ALA90301

   N-[(E)-2-bromo-2-(o-tolyl)-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: 427.34

Molecular Weight (Monoisotopic): 426.0943

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 49.41

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.15

CX Basic pKa: ┄

CX LogP: 3.98

CX LogD: 3.98

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -1.01

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