ID: ALA4209013

Max Phase: Preclinical

Molecular Formula: C17H19NO3

Molecular Weight: 285.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCc2cc(O)c(O)cc2C1Cc1ccc(O)cc1

Standard InChI:  InChI=1S/C17H19NO3/c1-18-7-6-12-9-16(20)17(21)10-14(12)15(18)8-11-2-4-13(19)5-3-11/h2-5,9-10,15,19-21H,6-8H2,1H3

Standard InChI Key:  IIOUIJTYVIHHEI-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 285.34

Molecular Weight (Monoisotopic): 285.1365

AlogP: 2.58

#Rotatable Bonds: 2

Polar Surface Area: 63.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.38

CX Basic pKa: 8.10

CX LogP: 2.88

CX LogD: 2.30

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.74

Np Likeness Score: 1.19

References

1. Kato E, Kimura S, Kawabata J..  (2017)  Ability of higenamine and related compounds to enhance glucose uptake in L6 cells.,  25  (24): [PMID:29066136] [10.1016/j.bmc.2017.10.011]

2. Freitas L, Valli M, Dametto AC, Pennacchi PC, Andricopulo AD, Maria-Engler SS, Bolzani VS..  (2020)  Advanced Glycation End Product Inhibition by Alkaloids from Ocotea paranapiacabensis for the Prevention of Skin Aging.,  83  (3): [PMID:32134650] [10.1021/acs.jnatprod.9b01083]

Source

Source(1):

• Scientific Literature