MMV1713939

ID: ALA4889088

PubChem CID: 164628113

Max Phase: Preclinical

Molecular Formula: C20H31N3O4

Molecular Weight: 377.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COCCc1noc(C[C@H]2CCOC3(CCN(C(=O)C4CCC4)CC3)C2)n1

Standard InChI:  InChI=1S/C20H31N3O4/c1-25-11-6-17-21-18(27-22-17)13-15-5-12-26-20(14-15)7-9-23(10-8-20)19(24)16-3-2-4-16/h15-16H,2-14H2,1H3/t15-/m1/s1

Standard InChI Key:  QZGNVDBSBDEIGR-OAHLLOKOSA-N

Molfile:  

Compound 107757
     RDKit          2D

 27 30  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
    0.8677    1.2195   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3452    1.0788   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    2.6032   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9432   -0.2814   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129    2.2983   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7739    4.0103   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1609    3.1543   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4207   -0.4221   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6904    2.1576   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6332    4.5614   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2885    0.7974   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8865   -0.5629   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1562    2.0169   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3640   -0.7036   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6337    1.8762   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2317    0.5159   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5014    3.0957   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8799    4.4794   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6187    5.7927   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4024    4.8077   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6102    6.9184   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2383    6.3086   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9250    7.0708   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6116    6.3321   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    7.0943   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9850    6.3555   -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
  3  6  1  0
  4  7  1  0
  4  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  9 12  1  0
 12 13  1  0
 12 14  1  0
 13 15  1  0
 14 16  1  0
 15 17  1  0
 16 18  1  1
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
 21 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
  8 11  1  0
 10 12  1  0
 16 17  1  0
 22 23  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4889088

   ---

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: 377.49

Molecular Weight (Monoisotopic): 377.2315

AlogP: 2.39

#Rotatable Bonds: 6

Polar Surface Area: 77.69

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.26

CX LogD: 1.26

Aromatic Rings: 1

Heavy Atoms: 27

QED Weighted: 0.76

Np Likeness Score: -0.94

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