MMV1774943

ID: ALA4889090

PubChem CID: 137955579

Max Phase: Preclinical

Molecular Formula: C12H21N3O2S

Molecular Weight: 271.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCn1cncc1S(=O)(=O)N(C)C1(C)CCCC1

Standard InChI:  InChI=1S/C12H21N3O2S/c1-4-15-10-13-9-11(15)18(16,17)14(3)12(2)7-5-6-8-12/h9-10H,4-8H2,1-3H3

Standard InChI Key:  VQPBIIZNCREUOA-UHFFFAOYSA-N

Molfile:  

Compound 17341
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7553   -1.2864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7435   -1.2864   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3100    0.7553   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2864    0.7553   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218    2.2660   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6200    0.0118   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6436    0.1534   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280    2.2542   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1180    3.1629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5492    3.1629   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672    1.5933   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    1.2746   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9387   -1.2982   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8797    2.5728   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5901    4.6028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1007    4.6028   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3549   -1.7467   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  3  2  0
  1  4  1  0
  1  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  5  9  2  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
  8 13  1  0
  8 14  1  0
  9 15  1  0
 10 16  1  0
 11 17  1  0
 14 18  1  0
 13 15  2  0
 16 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4889090

   ---

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: 271.39

Molecular Weight (Monoisotopic): 271.1354

AlogP: 1.86

#Rotatable Bonds: 4

Polar Surface Area: 55.20

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.63

CX LogP: 1.21

CX LogD: 1.21

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.84

Np Likeness Score: -0.72

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