MMV1736926

ID: ALA4889082

PubChem CID: 122142348

Max Phase: Preclinical

Molecular Formula: C16H22N4O2

Molecular Weight: 302.38

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCn1cncn1)N(Cc1ccoc1)C1CCCCC1

Standard InChI:  InChI=1S/C16H22N4O2/c21-16(6-8-19-13-17-12-18-19)20(10-14-7-9-22-11-14)15-4-2-1-3-5-15/h7,9,11-13,15H,1-6,8,10H2

Standard InChI Key:  ZOKAECOACLIIOQ-UHFFFAOYSA-N

Molfile:  

Compound 47684
     RDKit          2D

 22 24  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
   -0.0119   -1.4943   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2808   -2.2295   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3282   -2.2295   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2689   -3.7238   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734   -1.4705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6446   -1.4705   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0474   -4.4590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5616   -4.4590   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8661   -2.2058   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9610   -2.2058   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0593   -5.9533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5497   -5.9533   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0084   -3.6882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2299   -1.5773   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3485   -1.5773   -0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1270   -3.6882   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2334   -6.7004   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4671   -3.9847   -0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2261   -2.6802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3684   -2.6802   -0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6094   -3.9847   -0.0000 N   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
  5  8  1  0
  5  9  1  0
  6 10  1  0
  7 11  1  0
  8 12  1  0
  9 13  1  0
 10 14  2  0
 10 15  1  0
 11 16  1  0
 11 17  1  0
 12 18  1  0
 14 19  1  0
 15 20  2  0
 16 21  2  0
 17 22  2  0
 13 18  1  0
 19 20  1  0
 21 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4889082

   ---

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: 302.38

Molecular Weight (Monoisotopic): 302.1743

AlogP: 2.62

#Rotatable Bonds: 6

Polar Surface Area: 64.16

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.29

CX LogP: 1.73

CX LogD: 1.73

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.82

Np Likeness Score: -1.80

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