ID: ALA3321885

Max Phase: Preclinical

Molecular Formula: C16H24N2O3

Molecular Weight: 292.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(CN2CCCCC2)ccc1OC(=O)N(C)C

Standard InChI:  InChI=1S/C16H24N2O3/c1-17(2)16(19)21-14-8-7-13(11-15(14)20-3)12-18-9-5-4-6-10-18/h7-8,11H,4-6,9-10,12H2,1-3H3

Standard InChI Key:  MNGINUIDSUYTMZ-UHFFFAOYSA-N

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

Properties

Molecular Weight: 292.38

Molecular Weight (Monoisotopic): 292.1787

AlogP: 2.74

#Rotatable Bonds: 4

Polar Surface Area: 42.01

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.21

CX LogP: 2.33

CX LogD: 1.46

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.86

Np Likeness Score: -1.04

References

1. Li Y, Peng P, Tang L, Hu Y, Hu Y, Sheng R..  (2014)  Design, synthesis and evaluation of rivastigmine and curcumin hybrids as site-activated multitarget-directed ligands for Alzheimer's disease therapy.,  22  (17): [PMID:25082512] [10.1016/j.bmc.2014.07.009]

2. Hosseini-Zare MS, Sarhadi M, Zarei M, Thilagavathi R, Selvam C..  (2021)  Synergistic effects of curcumin and its analogs with other bioactive compounds: A comprehensive review.,  210  [PMID:33310285] [10.1016/j.ejmech.2020.113072]

Source

Source(1):

• Scientific Literature