N-(2-(6H-indolo[2,3-b]quinoxalin-6-yl)ethyl)-3-morpholinopropan-1-amine

ID: ALA4075250

Chembl Id: CHEMBL4075250

PubChem CID: 137651807

Max Phase: Preclinical

Molecular Formula: C23H27N5O

Molecular Weight: 389.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  c1ccc2nc3c(nc2c1)c1ccccc1n3CCNCCCN1CCOCC1

Standard InChI:  InChI=1S/C23H27N5O/c1-4-9-21-18(6-1)22-23(26-20-8-3-2-7-19(20)25-22)28(21)13-11-24-10-5-12-27-14-16-29-17-15-27/h1-4,6-9,24H,5,10-17H2

Standard InChI Key:  MWOIGQWTBZSCGB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4075250

   ---

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: 389.50

Molecular Weight (Monoisotopic): 389.2216

AlogP: 3.05

#Rotatable Bonds: 7

Polar Surface Area: 55.21

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.05

CX LogP: 2.89

CX LogD: 0.33

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: -1.33

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