(S,Z)-N-(1-bromo-3-((1-hydroxy-3-phenylpropan-2-yl)amino)-3-oxo-1-phenylprop-1-en-2-yl)-3-methylbenzamide

ID: ALA4756799

PubChem CID: 162655909

Max Phase: Preclinical

Molecular Formula: C26H25BrN2O3

Molecular Weight: 493.40

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)N/C(C(=O)N[C@H](CO)Cc2ccccc2)=C(\Br)c2ccccc2)c1

Standard InChI:  InChI=1S/C26H25BrN2O3/c1-18-9-8-14-21(15-18)25(31)29-24(23(27)20-12-6-3-7-13-20)26(32)28-22(17-30)16-19-10-4-2-5-11-19/h2-15,22,30H,16-17H2,1H3,(H,28,32)(H,29,31)/b24-23-/t22-/m0/s1

Standard InChI Key:  ASJRGADTWQBOED-ACOCPHQRSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4756799

    ---

Associated Targets(Human)

HepG2 2.2.15 (869 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Hepatitis B virus (7925 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 493.40Molecular Weight (Monoisotopic): 492.1049AlogP: 4.21#Rotatable Bonds: 8
Polar Surface Area: 78.43Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.19CX Basic pKa: CX LogP: 4.28CX LogD: 4.28
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.41Np Likeness Score: -0.59

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