MMV1657760

ID: ALA4889086

Cas Number: 942723-87-7

PubChem CID: 19288409

Max Phase: Preclinical

Molecular Formula: C14H15N3O3

Molecular Weight: 273.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1nn(C)cc1CNC(=O)c1ccc2c(c1)OCO2

Standard InChI:  InChI=1S/C14H15N3O3/c1-9-11(7-17(2)16-9)6-15-14(18)10-3-4-12-13(5-10)20-8-19-12/h3-5,7H,6,8H2,1-2H3,(H,15,18)

Standard InChI Key:  DVMDPCXITUBABB-UHFFFAOYSA-N

Molfile:  

Compound 31420
     RDKit          2D

 20 22  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
   -1.3068    0.7534   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6135    0.0235   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3185    2.2603   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203    0.7770   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    3.0138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6253    3.0138   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2270    0.0471   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0471    4.5207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6371    4.5207   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6044    0.6710   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3919   -1.4245   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0478    5.5331   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3538    5.2741   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6169   -0.4238   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9223    2.1426   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8634   -1.7188   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238    6.9105   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    6.7457   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4874   -3.0727   -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
  6  9  1  0
  7 10  2  0
  8 11  1  0
  8 12  2  0
  9 13  1  0
  9 14  2  0
 11 15  2  0
 11 16  1  0
 12 17  1  0
 13 18  1  0
 14 19  1  0
 17 20  1  0
 10 14  1  0
 15 17  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4889086

   N-((1,3-dimethyl-1H-pyrazol-4-yl)methyl)benzo[d][1,3]dioxole-5-carboxamide

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: 273.29

Molecular Weight (Monoisotopic): 273.1113

AlogP: 1.39

#Rotatable Bonds: 3

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.87

CX LogP: 0.95

CX LogD: 0.95

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -1.75

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