DDD01298787

ID: ALA3491033

Chembl Id: CHEMBL3491033

PubChem CID: 56779438

Max Phase: Preclinical

Molecular Formula: C20H23N5O

Molecular Weight: 349.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cnn(CC2CCCN2C(=O)c2cccc(-n3ccc(C)n3)c2)c1

Standard InChI:  InChI=1S/C20H23N5O/c1-15-12-21-23(13-15)14-19-7-4-9-24(19)20(26)17-5-3-6-18(11-17)25-10-8-16(2)22-25/h3,5-6,8,10-13,19H,4,7,9,14H2,1-2H3

Standard InChI Key:  MSOJZEIYLGIRSM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3491033

   [2-[(4-Methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-[3-(3-methylpyrazol-1-yl)phenyl]methanone

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: 349.44

Molecular Weight (Monoisotopic): 349.1903

AlogP: 2.99

#Rotatable Bonds: 4

Polar Surface Area: 55.95

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 2.76

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -2.40

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