MMV1674528

ID: ALA4889083

PubChem CID: 164627565

Max Phase: Preclinical

Molecular Formula: C9H12Cl2N2O3S2

Molecular Weight: 331.25

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](CC(N)=O)N(C)S(=O)(=O)c1cc(Cl)c(Cl)s1

Standard InChI:  InChI=1S/C9H12Cl2N2O3S2/c1-5(3-7(12)14)13(2)18(15,16)8-4-6(10)9(11)17-8/h4-5H,3H2,1-2H3,(H2,12,14)/t5-/m0/s1

Standard InChI Key:  HKWVRFCAJYFDFD-YFKPBYRVSA-N

Molfile:  

Compound 13511
     RDKit          2D

 18 18  0  0  1  0  0  0  0  0999 V2000
    0.0000   -0.0000   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4939   -0.1412   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5056    0.9764   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2468   -1.4234   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    0.3764   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6469   -2.7762   -0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7172   -1.1058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1877    1.1293   -0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4466    2.4350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9405    2.4350   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4934    0.3882   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7991    1.1410   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5051   -1.0940   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1049    0.4000   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8109    2.6468   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4106    1.1528   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4224    2.6585   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7163    0.4117   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  0
  3  5  1  0
  4  6  1  0
  4  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  2  0
  8 11  1  0
 12 11  1  6
 11 13  1  0
 12 14  1  0
 12 15  1  0
 14 16  1  0
 16 17  2  0
 16 18  1  0
  5  7  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4889083

   ---

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: 331.25

Molecular Weight (Monoisotopic): 329.9666

AlogP: 1.94

#Rotatable Bonds: 5

Polar Surface Area: 80.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.67

CX LogD: 1.67

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.90

Np Likeness Score: -1.14

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