6-(1-(dimethylamino)ethyl)quinolin-8-yl pyrrolidine-1-carboxylate

ID: ALA4566337

Chembl Id: CHEMBL4566337

PubChem CID: 155561001

Max Phase: Preclinical

Molecular Formula: C18H23N3O2

Molecular Weight: 313.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(c1cc(OC(=O)N2CCCC2)c2ncccc2c1)N(C)C

Standard InChI:  InChI=1S/C18H23N3O2/c1-13(20(2)3)15-11-14-7-6-8-19-17(14)16(12-15)23-18(22)21-9-4-5-10-21/h6-8,11-13H,4-5,9-10H2,1-3H3

Standard InChI Key:  UTAANGNHGKHNGJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4566337

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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: 313.40

Molecular Weight (Monoisotopic): 313.1790

AlogP: 3.45

#Rotatable Bonds: 3

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: 2.62

CX LogD: 1.16

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.87

Np Likeness Score: -0.91

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