(S,Z)-N-(1-bromo-1-(3-(2-(diethylamino)ethoxy)phenyl)-3-((1-hydroxy-3-phenylpropan-2-yl)amino)-3-oxoprop-1-en-2-yl)benzamide

ID: ALA4745160

PubChem CID: 162647943

Max Phase: Preclinical

Molecular Formula: C31H36BrN3O4

Molecular Weight: 594.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(CC)CCOc1cccc(/C(Br)=C(/NC(=O)c2ccccc2)C(=O)N[C@H](CO)Cc2ccccc2)c1

Standard InChI:  InChI=1S/C31H36BrN3O4/c1-3-35(4-2)18-19-39-27-17-11-16-25(21-27)28(32)29(34-30(37)24-14-9-6-10-15-24)31(38)33-26(22-36)20-23-12-7-5-8-13-23/h5-17,21,26,36H,3-4,18-20,22H2,1-2H3,(H,33,38)(H,34,37)/b29-28-/t26-/m0/s1

Standard InChI Key:  ISUFNOJOHUTUNL-KVMGOWIZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4745160

   ---

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: 594.55

Molecular Weight (Monoisotopic): 593.1889

AlogP: 4.62

#Rotatable Bonds: 14

Polar Surface Area: 90.90

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.11

CX Basic pKa: 9.30

CX LogP: 4.35

CX LogD: 2.45

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.81

References

1. Gu X,Zhang Y,Zou Y,Li X,Guan M,Zhou Q,Qiu J.  (2021)  Synthesis and evaluation of new phenyl acrylamide derivatives as potent non-nucleoside anti-HBV agents.,  29  [PMID:33285406] [10.1016/j.bmc.2020.115892]

Source

Source(1):

• Scientific Literature