ethyl (R)-1-((2,3-di(furan-2-yl)quinoxalin-6-yl)carbamoyl)piperidine-3-carboxylate

ID: ALA5275318

Max Phase: Preclinical

Molecular Formula: C25H24N4O5

Molecular Weight: 460.49

Names and Identifiers

Canonical SMILES:  CCOC(=O)[C@@H]1CCCN(C(=O)Nc2ccc3nc(-c4ccco4)c(-c4ccco4)nc3c2)C1

Standard InChI:  InChI=1S/C25H24N4O5/c1-2-32-24(30)16-6-3-11-29(15-16)25(31)26-17-9-10-18-19(14-17)28-23(21-8-5-13-34-21)22(27-18)20-7-4-12-33-20/h4-5,7-10,12-14,16H,2-3,6,11,15H2,1H3,(H,26,31)/t16-/m1/s1

Standard InChI Key:  NECLHCRBSCDVPV-MRXNPFEDSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5275318

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 460.49

Molecular Weight (Monoisotopic): 460.1747

AlogP: 4.96

#Rotatable Bonds: 5

Polar Surface Area: 110.70

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.08

CX Basic pKa: ┄

CX LogP: 3.57

CX LogD: 3.57

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.42

Np Likeness Score: -1.51

References

1. Dunyak BM, Gestwicki JE..  (2016)  Peptidyl-Proline Isomerases (PPIases): Targets for Natural Products and Natural Product-Inspired Compounds.,  59  (21): [PMID:27409354] [10.1021/acs.jmedchem.6b00411]

Source

Source(1):

• Scientific Literature