DDD01302802

ID: ALA3495022

Chembl Id: CHEMBL3495022

PubChem CID: 75462449

Max Phase: Preclinical

Molecular Formula: C16H26N4O3

Molecular Weight: 322.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)C1CCC(NC(=O)N(C)Cc2c(C)noc2C)CC1

Standard InChI:  InChI=1S/C16H26N4O3/c1-10-14(11(2)23-19-10)9-20(4)16(22)18-13-7-5-12(6-8-13)15(21)17-3/h12-13H,5-9H2,1-4H3,(H,17,21)(H,18,22)

Standard InChI Key:  MVLJGYWPCWPOQD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3495022

   4-[[(3,5-dimethyl-1,2-oxazol-4-yl)methyl-methylcarbamoyl]amino]-N-methylcyclohexane-1-carboxamide

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: 322.41

Molecular Weight (Monoisotopic): 322.2005

AlogP: 1.74

#Rotatable Bonds: 4

Polar Surface Area: 87.47

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.49

CX LogP: 0.17

CX LogD: 0.17

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -2.12

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