DDD01305026

ID: ALA3497227

Chembl Id: CHEMBL3497227

PubChem CID: 72140568

Max Phase: Preclinical

Molecular Formula: C19H23N7

Molecular Weight: 349.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(Cc1nc(N)c2ccccc2n1)CC1CCCN1c1cccnn1

Standard InChI:  InChI=1S/C19H23N7/c1-25(12-14-6-5-11-26(14)18-9-4-10-21-24-18)13-17-22-16-8-3-2-7-15(16)19(20)23-17/h2-4,7-10,14H,5-6,11-13H2,1H3,(H2,20,22,23)

Standard InChI Key:  IXBWUOWHBQTFIH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3497227

   2-[[Methyl-[(1-pyridazin-3-ylpyrrolidin-2-yl)methyl]amino]methyl]quinazolin-4-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: 349.44

Molecular Weight (Monoisotopic): 349.2015

AlogP: 2.10

#Rotatable Bonds: 5

Polar Surface Area: 84.06

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.08

CX LogP: 2.37

CX LogD: 2.20

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: -1.61

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