ID: ALA4084405

Max Phase: Preclinical

Molecular Formula: C17H18N2O3

Molecular Weight: 298.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN(CCO)CCN1C(=O)c2cccc3cccc(c23)C1=O

Standard InChI:  InChI=1S/C17H18N2O3/c1-18(10-11-20)8-9-19-16(21)13-6-2-4-12-5-3-7-14(15(12)13)17(19)22/h2-7,20H,8-11H2,1H3

Standard InChI Key:  SNZAOTGIWKKNPY-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: 298.34

Molecular Weight (Monoisotopic): 298.1317

AlogP: 1.36

#Rotatable Bonds: 5

Polar Surface Area: 60.85

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.24

CX LogP: 1.24

CX LogD: 0.33

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.85

Np Likeness Score: -0.84

References

1. Klimenko K, Lyakhov S, Shibinskaya M, Karpenko A, Marcou G, Horvath D, Zenkova M, Goncharova E, Amirkhanov R, Krysko A, Andronati S, Levandovskiy I, Polishchuk P, Kuz'min V, Varnek A..  (2017)  Virtual screening, synthesis and biological evaluation of DNA intercalating antiviral agents.,  27  (16): [PMID:28666733] [10.1016/j.bmcl.2017.06.035]

Source

Source(1):

• Scientific Literature