MMV1676190

ID: ALA4889093

PubChem CID: 91774783

Max Phase: Preclinical

Molecular Formula: C11H11N3O4

Molecular Weight: 249.23

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1nnc(CNC(=O)C(=O)c2ccco2)o1

Standard InChI:  InChI=1S/C11H11N3O4/c1-2-8-13-14-9(18-8)6-12-11(16)10(15)7-4-3-5-17-7/h3-5H,2,6H2,1H3,(H,12,16)

Standard InChI Key:  NKCQOKGMGCIJBZ-UHFFFAOYSA-N

Molfile:  

Compound 16957
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0118   -1.4886   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232   -2.2329   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2759   -2.2329   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6346   -1.4768   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637   -1.4768   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -3.7215   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -2.2211   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0354   -4.5958   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4692   -4.5958   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3283   -1.5949   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1114   -3.6979   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4844   -6.0135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9966   -6.0135   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3443   -2.6937   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5882   -3.9932   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8447   -2.5283   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7426   -3.7333   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  3  5  1  0
  4  6  2  0
  4  7  1  0
  5  8  1  0
  7  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
 10 14  1  0
 11 15  1  0
 12 16  1  0
 15 17  1  0
 17 18  1  0
 13 14  2  0
 15 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4889093

   N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-furyl)-2-oxoacetamide

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: 249.23

Molecular Weight (Monoisotopic): 249.0750

AlogP: 0.72

#Rotatable Bonds: 5

Polar Surface Area: 98.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.32

CX Basic pKa: ┄

CX LogP: -0.43

CX LogD: -0.43

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.62

Np Likeness Score: -1.88

References

1. Dechering K; Duffey M.  (2022)  Replenishing the malaria drug discovery pipeline: Screening and hit evaluation of the MMV Hit Generation Library 1 (HGL1) against asexual blood stage Plasmodium falciparum ,using a nano luciferase reporter read-out,  [10.6019/CHEMBL4888484]

Source

Source(1):

• MMV Malaria HGL