3-(3-(allyloxy)-4-(3-(4-methoxy-3-nitrophenyl)-3-oxoprop-1-enylamino)phenyl)-N-(3,4,5-trimethoxyphenyl)acrylamide

ID: ALA4476636

PubChem CID: 155538585

Max Phase: Preclinical

Molecular Formula: C31H31N3O9

Molecular Weight: 589.60

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  C=CCOc1cc(/C=C/C(=O)Nc2cc(OC)c(OC)c(OC)c2)ccc1N/C=C\C(=O)c1ccc(OC)c([N+](=O)[O-])c1

Standard InChI:  InChI=1S/C31H31N3O9/c1-6-15-43-27-16-20(8-12-30(36)33-22-18-28(40-3)31(42-5)29(19-22)41-4)7-10-23(27)32-14-13-25(35)21-9-11-26(39-2)24(17-21)34(37)38/h6-14,16-19,32H,1,15H2,2-5H3,(H,33,36)/b12-8+,14-13-

Standard InChI Key:  FPDMPUTVPZCIJE-JUDANRDHSA-N

Molfile:  

 
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M  CHG  2  41   1  43  -1
M  END

Alternative Forms

  1. Parent:

    ALA4476636

    ---

Associated Targets(Human)

DU-145 (51482 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: 589.60Molecular Weight (Monoisotopic): 589.2060AlogP: 5.65#Rotatable Bonds: 15
Polar Surface Area: 147.49Molecular Species: NEUTRALHBA: 10HBD: 2
#RO5 Violations: 2HBA (Lipinski): 12HBD (Lipinski): 2#RO5 Violations (Lipinski): 3
CX Acidic pKa: CX Basic pKa: CX LogP: 4.61CX LogD: 4.61
Aromatic Rings: 3Heavy Atoms: 43QED Weighted: 0.07Np Likeness Score: -0.86

References

1. Gaikwad N, Nanduri S, Madhavi YV..  (2019)  Cinnamamide: An insight into the pharmacological advances and structure-activity relationships.,  181  [PMID:31376564] [10.1016/j.ejmech.2019.07.064]

Source