3-(4-fluorophenyl)-2,2-dimethyl-N-(1-oxa-8-azaspiro[4.5]decan-8-yl)cyclopropanecarboxamide

ID: ALA4228612

Chembl Id: CHEMBL4228612

PubChem CID: 145967962

Max Phase: Preclinical

Molecular Formula: C20H27FN2O2

Molecular Weight: 346.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(C)C(C(=O)NN2CCC3(CCCO3)CC2)C1c1ccc(F)cc1

Standard InChI:  InChI=1S/C20H27FN2O2/c1-19(2)16(14-4-6-15(21)7-5-14)17(19)18(24)22-23-11-9-20(10-12-23)8-3-13-25-20/h4-7,16-17H,3,8-13H2,1-2H3,(H,22,24)

Standard InChI Key:  HEMNRDWDYWTLNP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4228612

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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: 346.45

Molecular Weight (Monoisotopic): 346.2057

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.19

CX Basic pKa: 2.71

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.91

Np Likeness Score: -0.04

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