3-(5-{3-[5-(2-Methoxycarbonyl-ethyl)-thiophen-2-yl]-benzo[g]quinoxalin-2-yl}-thiophen-2-yl)-propionic acid methyl ester

ID: ALA190143

PubChem CID: 10164781

Max Phase: Preclinical

Molecular Formula: C28H24N2O4S2

Molecular Weight: 516.64

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CCc1ccc(-c2nc3cc4ccccc4cc3nc2-c2ccc(CCC(=O)OC)s2)s1

Standard InChI:  InChI=1S/C28H24N2O4S2/c1-33-25(31)13-9-19-7-11-23(35-19)27-28(24-12-8-20(36-24)10-14-26(32)34-2)30-22-16-18-6-4-3-5-17(18)15-21(22)29-27/h3-8,11-12,15-16H,9-10,13-14H2,1-2H3

Standard InChI Key:  OEPMPIDWJBJGGC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA190143

   3-(5-{3-[5-(2-Methoxycarbonyl-ethyl)-thiophen-2-yl]-benzo[g]quinoxalin-2-yl}-thiophen-2-yl)-propionic acid methyl ester

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: 516.64

Molecular Weight (Monoisotopic): 516.1177

AlogP: 6.45

#Rotatable Bonds: 8

Polar Surface Area: 78.38

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.63

CX LogD: 6.63

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.17

Np Likeness Score: -0.48

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