1-(1-ethyl-4-hydroxy-4-(4-methylstyryl)piperidin-3-yl)-3-(p-tolyl)prop-2-en-1-one

ID: ALA1740905

Chembl Id: CHEMBL1740905

PubChem CID: 5351410

Max Phase: Preclinical

Molecular Formula: C26H31NO2

Molecular Weight: 389.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCC(O)(/C=C/c2ccc(C)cc2)C(C(=O)/C=C/c2ccc(C)cc2)C1

Standard InChI:  InChI=1S/C26H31NO2/c1-4-27-18-17-26(29,16-15-23-11-7-21(3)8-12-23)24(19-27)25(28)14-13-22-9-5-20(2)6-10-22/h5-16,24,29H,4,17-19H2,1-3H3/b14-13+,16-15+

Standard InChI Key:  YEYLFNINCAFXLC-ZBMVRHCNSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA1740905

   CID 5351409

2. Parent:

   

   ALA1740905

   (E)-1-[1-ethyl-4-hydroxy-4-[(E)-2-(p-tolyl)vinyl]-3-piperidyl]-3-(p-tolyl)prop-2-en-1-one

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: 389.54

Molecular Weight (Monoisotopic): 389.2355

AlogP: 4.67

#Rotatable Bonds: 6

Polar Surface Area: 40.54

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.88

CX Basic pKa: 8.48

CX LogP: 5.45

CX LogD: 4.33

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: 0.29

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(1):

• Scientific Literature