9-methoxy-6-(2-(piperidin-1-yl)ethyl)-6H-indolo[2,3-b]quinoxaline

ID: ALA4087176

Chembl Id: CHEMBL4087176

PubChem CID: 44820823

Max Phase: Preclinical

Molecular Formula: C22H24N4O

Molecular Weight: 360.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)c1nc3ccccc3nc1n2CCN1CCCCC1

Standard InChI:  InChI=1S/C22H24N4O/c1-27-16-9-10-20-17(15-16)21-22(24-19-8-4-3-7-18(19)23-21)26(20)14-13-25-11-5-2-6-12-25/h3-4,7-10,15H,2,5-6,11-14H2,1H3

Standard InChI Key:  NRYARMAKXIEXJU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4087176

   9-Methoxy-6-(2-piperidin-1-ylethyl)indolo[3,2-b]quinoxaline

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

Calculated Properties

Molecular Weight: 360.46

Molecular Weight (Monoisotopic): 360.1950

AlogP: 4.23

#Rotatable Bonds: 4

Polar Surface Area: 43.18

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.43

CX LogP: 4.11

CX LogD: 2.08

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -1.18

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