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

ID: ALA90530

Chembl Id: CHEMBL90530

PubChem CID: 3002806

Max Phase: Preclinical

Molecular Formula: C21H20Br2N2O2

Molecular Weight: 492.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N/C(C(=O)N1CCCCC1)=C(/Br)c1ccccc1)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C21H20Br2N2O2/c22-17-11-9-16(10-12-17)20(26)24-19(18(23)15-7-3-1-4-8-15)21(27)25-13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+

Standard InChI Key:  IQYNOUCSSQAXHF-VHEBQXMUSA-N

Alternative Forms

1. Parent:

   

   ALA90530

   4-bromo-N-[(E)-2-bromo-2-phenyl-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: 492.21

Molecular Weight (Monoisotopic): 489.9892

AlogP: 4.96

#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: 12.93

CX Basic pKa: ┄

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.61

Np Likeness Score: -0.93

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