3-(3-(4-((aminooxy)carbonyl)phenyl)propyl)-7-(4-(pyrimidin-2-yl)piperazine-1-carbonyl)-3,4-dihydroquinoxalin-2(1H)-one

ID: ALA5275742

Max Phase: Preclinical

Molecular Formula: C27H29N7O4

Molecular Weight: 515.57

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  NOC(=O)c1ccc(CCCC2Nc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc3NC2=O)cc1

Standard InChI:  InChI=1S/C27H29N7O4/c28-38-26(37)19-7-5-18(6-8-19)3-1-4-22-24(35)32-23-17-20(9-10-21(23)31-22)25(36)33-13-15-34(16-14-33)27-29-11-2-12-30-27/h2,5-12,17,22,31H,1,3-4,13-16,28H2,(H,32,35)

Standard InChI Key:  MGBOJXWZMNGLBR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   -6.7860   -1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0714   -0.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3595   -2.0624    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0695   -2.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7860   -2.0661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448   -0.8246    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6448    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9303    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156    0.0005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2156   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.2372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    0.4131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5009    1.2383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.4129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3594   -0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0697   -1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7864   -0.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554   -1.2372    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0702    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3554    0.4135    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    0.4134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995   -0.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4995    0.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2141    0.4132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2143    1.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9272    1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6420    1.2364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6437    0.4153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9318   -0.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    1.6490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3567    2.4742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0713    1.2364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7860    1.6490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  6  5  2  0
  1  6  1  0
  7  3  1  0
  7  8  1  0
  9  8  1  0
 10  9  1  0
 11 10  1  0
 12 11  1  0
  7 12  1  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 16 15  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 15 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 17 24  1  0
 23 25  2  0
 22 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 30 29  2  0
 31 30  1  0
 32 31  2  0
 33 32  1  0
 34 33  2  0
 29 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
M  END

Alternative Forms

  1. Parent:

    ALA5275742

    ---

Associated Targets(Human)

CLEC4M Tbio C-type lectin domain family 4 member M (115 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Biocomponents

Calculated Properties

Molecular Weight: 515.57Molecular Weight (Monoisotopic): 515.2281AlogP: 2.23#Rotatable Bonds: 7
Polar Surface Area: 142.78Molecular Species: NEUTRALHBA: 9HBD: 3
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.65CX Basic pKa: 3.29CX LogP: 2.77CX LogD: 2.77
Aromatic Rings: 3Heavy Atoms: 38QED Weighted: 0.40Np Likeness Score: -0.89

References

1. Sethi A, Sanam S, Alvala M..  (2021)  Non-carbohydrate strategies to inhibit lectin proteins with special emphasis on galectins.,  222  [PMID:34146913] [10.1016/j.ejmech.2021.113561]

Source