4-(4-cinnamylpiperazin-1-yl)-N-(2,4-dimethylphenyl)butanamide

ID: ALA5286802

Chembl Id: CHEMBL5286802

Max Phase: Preclinical

Molecular Formula: C25H33N3O

Molecular Weight: 391.56

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=O)CCCN2CCN(C/C=C/c3ccccc3)CC2)c(C)c1

Standard InChI:  InChI=1S/C25H33N3O/c1-21-12-13-24(22(2)20-21)26-25(29)11-7-15-28-18-16-27(17-19-28)14-6-10-23-8-4-3-5-9-23/h3-6,8-10,12-13,20H,7,11,14-19H2,1-2H3,(H,26,29)/b10-6+

Standard InChI Key:  KKOYZCLZCIGWSI-UXBLZVDNSA-N

Alternative Forms

1. Parent:

   

   ALA5286802

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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: 391.56

Molecular Weight (Monoisotopic): 391.2624

AlogP: 4.35

#Rotatable Bonds: 8

Polar Surface Area: 35.58

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.11

CX LogP: 4.84

CX LogD: 4.05

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.73

Np Likeness Score: -1.37

References

1. Li J, Feng L, Liu L, Wang F, Ouyang L, Zhang L, Hu X, Wang G..  (2021)  Recent advances in the design and discovery of synthetic tyrosinase inhibitors.,  224  [PMID:34365131] [10.1016/j.ejmech.2021.113744]

Source

Source(1):

• Scientific Literature