3-(4-fluorophenyl)-N-((5-(methoxymethyl)-1H-pyrazol-3-yl)methyl)-2,2-dimethylcyclopropanecarboxamide

ID: ALA4225106

Chembl Id: CHEMBL4225106

PubChem CID: 145969657

Max Phase: Preclinical

Molecular Formula: C18H22FN3O2

Molecular Weight: 331.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COCc1cc(CNC(=O)C2C(c3ccc(F)cc3)C2(C)C)n[nH]1

Standard InChI:  InChI=1S/C18H22FN3O2/c1-18(2)15(11-4-6-12(19)7-5-11)16(18)17(23)20-9-13-8-14(10-24-3)22-21-13/h4-8,15-16H,9-10H2,1-3H3,(H,20,23)(H,21,22)

Standard InChI Key:  MHJSIAGQVVTPII-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4225106

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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: 331.39

Molecular Weight (Monoisotopic): 331.1696

AlogP: 2.75

#Rotatable Bonds: 6

Polar Surface Area: 67.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.77

CX Basic pKa: 1.95

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.86

Np Likeness Score: -0.90

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