DDD01299377

ID: ALA3491622

Chembl Id: CHEMBL3491622

PubChem CID: 72122956

Max Phase: Preclinical

Molecular Formula: C18H24N6O

Molecular Weight: 340.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nc(CN(C)C2CCN(Cc3nc4ccccc4n3C)C2)no1

Standard InChI:  InChI=1S/C18H24N6O/c1-13-19-17(21-25-13)11-22(2)14-8-9-24(10-14)12-18-20-15-6-4-5-7-16(15)23(18)3/h4-7,14H,8-12H2,1-3H3

Standard InChI Key:  LUJIMJRPIAUQON-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3491622

   N-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 340.43

Molecular Weight (Monoisotopic): 340.2012

AlogP: 1.97

#Rotatable Bonds: 5

Polar Surface Area: 63.22

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.75

CX LogP: 1.82

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.71

Np Likeness Score: -2.48

References

1. University of Dundee Gates Library Compound Collection,  [10.6019/CHEMBL3436366]

2. University of Dundee, Gates Library screen for HepG2 cell viability.,  [10.6019/CHEMBL3507680]

3. University of Dundee.  (2021)  University of Dundee, Small-Polar-MMV Screening Library,  [10.6019/CHEMBL3988442]

4. Abraham, Matthew et al.  (2020)  Probing the Open Global Health Chemical Diversity Library for Multistage-Active Starting Points for Next-Generation Antimalarials,  6  (4): [PMID:32078764] [10.1021/acsinfecdis.9b00482]

Source

Source(2):

• Gates Library compound collection
• Winzeler Lab Plasmodium Screening Data