(S)-N-(2-(4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl)-3-phenylpropiolamide

ID: ALA4515874

Chembl Id: CHEMBL4515874

PubChem CID: 155540036

Max Phase: Preclinical

Molecular Formula: C25H26FN3O2

Molecular Weight: 419.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(C#Cc1ccccc1)NCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1

Standard InChI:  InChI=1S/C25H26FN3O2/c26-21-9-7-20(8-10-21)22-18-28-24(31)25(22)12-15-29(16-13-25)17-14-27-23(30)11-6-19-4-2-1-3-5-19/h1-5,7-10,22H,12-18H2,(H,27,30)(H,28,31)/t22-/m0/s1

Standard InChI Key:  XLYJDADVPNRGRF-QFIPXVFZSA-N

Alternative Forms

1. Parent:

   

   ALA4515874

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 419.50

Molecular Weight (Monoisotopic): 419.2009

AlogP: 2.29

#Rotatable Bonds: 4

Polar Surface Area: 61.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.80

CX Basic pKa: 8.03

CX LogP: 2.80

CX LogD: 2.08

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.75

Np Likeness Score: -0.31

References

1. Waterson AG, Scott SA, Kett NR, Blobaum AL, Alex Brown H, Lindsley CW..  (2018)  Isoform selective PLD inhibition by novel, chiral 2,8-diazaspiro[4.5]decan-1-one derivatives.,  28  (23-24): [PMID:30528979] [10.1016/j.bmcl.2018.10.033]

Source

Source(1):

• Scientific Literature