(E)-1-(3-(4-Hydroxy-3,5-dimethoxyphenyl)acryloyl)piperidin-4-one

ID: ALA4292680

Chembl Id: CHEMBL4292680

PubChem CID: 145988755

Max Phase: Preclinical

Molecular Formula: C16H19NO5

Molecular Weight: 305.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/C(=O)N2CCC(=O)CC2)cc(OC)c1O

Standard InChI:  InChI=1S/C16H19NO5/c1-21-13-9-11(10-14(22-2)16(13)20)3-4-15(19)17-7-5-12(18)6-8-17/h3-4,9-10,20H,5-8H2,1-2H3/b4-3+

Standard InChI Key:  QGTFVCJSQNBWRU-ONEGZZNKSA-N

Alternative Forms

1. Parent:

   

   ALA4292680

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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: 305.33

Molecular Weight (Monoisotopic): 305.1263

AlogP: 1.61

#Rotatable Bonds: 4

Polar Surface Area: 76.07

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.31

CX Basic pKa: ┄

CX LogP: 1.14

CX LogD: 1.14

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.86

Np Likeness Score: 0.19

References

1. Santos CCF, Paradela LS, Novaes LFT, Dias SMG, Pastre JC..  (2017)  Design and synthesis of cenocladamide analogues and their evaluation against breast cancer cell lines.,  8  (4): [PMID:30108794] [10.1039/C6MD00577B]

Source

Source(1):

• Scientific Literature