N-(2'-dimethylaminoethyl)benzo[f]quinoline-2-carboxamide

ID: ALA4470674

Chembl Id: CHEMBL4470674

PubChem CID: 155534731

Max Phase: Preclinical

Molecular Formula: C18H19N3O

Molecular Weight: 293.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)CCNC(=O)c1cnc2ccc3ccccc3c2c1

Standard InChI:  InChI=1S/C18H19N3O/c1-21(2)10-9-19-18(22)14-11-16-15-6-4-3-5-13(15)7-8-17(16)20-12-14/h3-8,11-12H,9-10H2,1-2H3,(H,19,22)

Standard InChI Key:  AIEZLJKDXWWDPJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4470674

   ---

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: 293.37

Molecular Weight (Monoisotopic): 293.1528

AlogP: 2.68

#Rotatable Bonds: 4

Polar Surface Area: 45.23

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 2.21

CX LogD: 1.07

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.75

Np Likeness Score: -1.36

References

1. Marzaro G, Dalla Via L, García-Argáez AN, Dalla Via M, Chilin A..  (2016)  Novel benzoquinoline derivatives via unpredicted condensation of ethyl propiolate and naphthylamines: Synthesis and topoisomerase inhibition activity.,  26  (20): [PMID:27665377] [10.1016/j.bmcl.2016.09.031]

Source

Source(1):

• Scientific Literature