6-(1-(dimethylamino)ethyl)quinolin-8-yl ethyl(methyl)carbamate

ID: ALA4571835

Chembl Id: CHEMBL4571835

PubChem CID: 118519041

Max Phase: Preclinical

Molecular Formula: C17H23N3O2

Molecular Weight: 301.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCN(C)C(=O)Oc1cc(C(C)N(C)C)cc2cccnc12

Standard InChI:  InChI=1S/C17H23N3O2/c1-6-20(5)17(21)22-15-11-14(12(2)19(3)4)10-13-8-7-9-18-16(13)15/h7-12H,6H2,1-5H3

Standard InChI Key:  GLDGMAVWKKOQGY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4571835

   [6-[1-(dimethylamino)ethyl]quinolin-8-yl] N-ethyl-N-methylcarbamate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 301.39

Molecular Weight (Monoisotopic): 301.1790

AlogP: 3.31

#Rotatable Bonds: 4

Polar Surface Area: 45.67

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.85

CX LogP: 2.57

CX LogD: 1.11

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.80

References

1. Huang W, Liang M, Li Q, Zheng X, Zhang C, Wang Q, Tang L, Zhang Z, Wang B, Shen Z..  (2019)  Development of the "hidden" multifunctional agents for Alzheimer's disease.,  177  [PMID:31158742] [10.1016/j.ejmech.2019.05.051]

Source

Source(1):

• Scientific Literature