N1-(2-(6H-indolo[2,3-b]quinoxalin-6-yl)ethyl)-N3,N3-diethylpropane-1,3-diamine

ID: ALA4082986

Chembl Id: CHEMBL4082986

PubChem CID: 137646723

Max Phase: Preclinical

Molecular Formula: C23H29N5

Molecular Weight: 375.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)CCCNCCn1c2ccccc2c2nc3ccccc3nc21

Standard InChI:  InChI=1S/C23H29N5/c1-3-27(4-2)16-9-14-24-15-17-28-21-13-8-5-10-18(21)22-23(28)26-20-12-7-6-11-19(20)25-22/h5-8,10-13,24H,3-4,9,14-17H2,1-2H3

Standard InChI Key:  ATSIAKBUWFJALC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4082986

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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: 375.52

Molecular Weight (Monoisotopic): 375.2423

AlogP: 4.06

#Rotatable Bonds: 9

Polar Surface Area: 45.98

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.30

CX LogP: 3.82

CX LogD: 0.50

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.45

Np Likeness Score: -1.26

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