7,8-Dimethoxy-2,3-di-thiophen-2-yl-pyrazino[2,3-b]quinoxaline

ID: ALA193172

PubChem CID: 44399200

Max Phase: Preclinical

Molecular Formula: C20H14N4O2S2

Molecular Weight: 406.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2nc3nc(-c4cccs4)c(-c4cccs4)nc3nc2cc1OC

Standard InChI:  InChI=1S/C20H14N4O2S2/c1-25-13-9-11-12(10-14(13)26-2)22-20-19(21-11)23-17(15-5-3-7-27-15)18(24-20)16-6-4-8-28-16/h3-10H,1-2H3

Standard InChI Key:  VQHISCFWLKYXJY-UHFFFAOYSA-N

Molfile:  

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    4.2292   -1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5167   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042   -1.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8042    0.4083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875   -0.8292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3792   -1.2417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6667   -0.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6542   -0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7042   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5042   -2.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9792    0.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9542   -1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5917    1.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0583    0.4000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458   -1.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0625    1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA193172

   7,8-Dimethoxy-2,3-di-thiophen-2-yl-pyrazino[2,3-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: 406.49

Molecular Weight (Monoisotopic): 406.0558

AlogP: 5.05

#Rotatable Bonds: 4

Polar Surface Area: 70.02

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.58

CX LogD: 4.58

Aromatic Rings: 5

Heavy Atoms: 28

QED Weighted: 0.39

Np Likeness Score: -0.77

References

1. Székelyhidi Z, Pató J, Wáczek F, Bánhegyi P, Hegymegi-Barakonyi B, Erös D, Mészáros G, Hollósy F, Hafenbradl D, Obert S, Klebl B, Kéri G, Orfi L..  (2005)  Synthesis of selective SRPK-1 inhibitors: novel tricyclic quinoxaline derivatives.,  15  (13): [PMID:15925511] [10.1016/j.bmcl.2005.04.064]

Source

Source(1):

• Scientific Literature