3-(4-fluorophenyl)-2,2-dimethyl-N-(2-methyl-3-oxo-2,9-diazaspiro[5.5]undecan-9-yl)cyclopropanecarboxamide

ID: ALA4228930

Chembl Id: CHEMBL4228930

PubChem CID: 145989040

Max Phase: Preclinical

Molecular Formula: C22H30FN3O2

Molecular Weight: 387.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CC2(CCC1=O)CCN(NC(=O)C1C(c3ccc(F)cc3)C1(C)C)CC2

Standard InChI:  InChI=1S/C22H30FN3O2/c1-21(2)18(15-4-6-16(23)7-5-15)19(21)20(28)24-26-12-10-22(11-13-26)9-8-17(27)25(3)14-22/h4-7,18-19H,8-14H2,1-3H3,(H,24,28)

Standard InChI Key:  YLDKFTRUCXWSFT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4228930

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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: 387.50

Molecular Weight (Monoisotopic): 387.2322

AlogP: 2.93

#Rotatable Bonds: 3

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.23

CX Basic pKa: 2.69

CX LogP: 1.65

CX LogD: 1.65

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.87

Np Likeness Score: -0.16

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