1-(2,4-dihydroxyphenyl)-3-(4-(4-methylpiperidin-1-yl)phenyl)prop-2-en-1-one

ID: ALA5276986

Chembl Id: CHEMBL5276986

Max Phase: Preclinical

Molecular Formula: C21H23NO3

Molecular Weight: 337.42

Names and Identifiers

Canonical SMILES:  CC1CCN(c2ccc(/C=C/C(=O)c3ccc(O)cc3O)cc2)CC1

Standard InChI:  InChI=1S/C21H23NO3/c1-15-10-12-22(13-11-15)17-5-2-16(3-6-17)4-9-20(24)19-8-7-18(23)14-21(19)25/h2-9,14-15,23,25H,10-13H2,1H3/b9-4+

Standard InChI Key:  XRFKCMNCBQYGRF-RUDMXATFSA-N

Alternative Forms

1. Parent:

   

   ALA5276986

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 337.42

Molecular Weight (Monoisotopic): 337.1678

AlogP: 4.23

#Rotatable Bonds: 4

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.12

CX Basic pKa: 5.24

CX LogP: 5.08

CX LogD: 4.70

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.65

Np Likeness Score: -0.07

References

1. Dan W, Dai J..  (2020)  Recent developments of chalcones as potential antibacterial agents in medicinal chemistry.,  187  [PMID:31877539] [10.1016/j.ejmech.2019.111980]

Source

Source(1):

• Scientific Literature