3-(4-fluorophenyl)-N-((5-(furan-2-yl)-1,2,4-oxadiazol-3-yl)methyl)-2,2-dimethylcyclopropanecarboxamide

ID: ALA4226370

Chembl Id: CHEMBL4226370

PubChem CID: 145967647

Max Phase: Preclinical

Molecular Formula: C19H18FN3O3

Molecular Weight: 355.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C(C(=O)NCc2noc(-c3ccco3)n2)C1c1ccc(F)cc1

Standard InChI:  InChI=1S/C19H18FN3O3/c1-19(2)15(11-5-7-12(20)8-6-11)16(19)17(24)21-10-14-22-18(26-23-14)13-4-3-9-25-13/h3-9,15-16H,10H2,1-2H3,(H,21,24)

Standard InChI Key:  UEHKZKUTIYBPIQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4226370

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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: 355.37

Molecular Weight (Monoisotopic): 355.1332

AlogP: 3.52

#Rotatable Bonds: 5

Polar Surface Area: 81.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.32

CX Basic pKa:

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.76

Np Likeness Score: -1.42

References

1. Nair RR, Geldenhuys WJ, Piktel D, Sadana P, Gibson LF..  (2018)  Novel compounds that target lipoprotein lipase and mediate growth arrest in acute lymphoblastic leukemia.,  28  (10): [PMID:29650292] [10.1016/j.bmcl.2018.03.061]

Source

Source(1):

• Scientific Literature