(E)-Ethyl-3-(3-(3-chloroquinoxalin-2-yl)-1-isopropyl-5-methoxy-1H-indol-2-yl)acrylate

ID: ALA4522251

PubChem CID: 155542965

Max Phase: Preclinical

Molecular Formula: C25H24ClN3O3

Molecular Weight: 449.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)/C=C/c1c(-c2nc3ccccc3nc2Cl)c2cc(OC)ccc2n1C(C)C

Standard InChI:  InChI=1S/C25H24ClN3O3/c1-5-32-22(30)13-12-21-23(24-25(26)28-19-9-7-6-8-18(19)27-24)17-14-16(31-4)10-11-20(17)29(21)15(2)3/h6-15H,5H2,1-4H3/b13-12+

Standard InChI Key:  DGCXEBQJFQXWOX-OUKQBFOZSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4522251

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.94

Molecular Weight (Monoisotopic): 449.1506

AlogP: 6.07

#Rotatable Bonds: 6

Polar Surface Area: 66.24

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.91

CX LogD: 5.91

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.26

Np Likeness Score: -0.68

References

1. Sunke R, Bankala R, Thirupataiah B, Ramarao EVVS, Kumar JS, Doss HM, Medishetti R, Kulkarni P, Kapavarapu RK, Rasool M, Mudgal J, Mathew JE, Shenoy GG, Parsa KVL, Pal M..  (2019)  InCl₃ mediated heteroarylation of indoles and their derivatization via CH activation strategy: Discovery of 2-(1H-indol-3-yl)-quinoxaline derivatives as a new class of PDE4B selective inhibitors for arthritis and/or multiple sclerosis.,  174  [PMID:31035240] [10.1016/j.ejmech.2019.04.020]

Source

Source(1):

• Scientific Literature