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

ID: ALA4514153

Chembl Id: CHEMBL4514153

PubChem CID: 68183060

Max Phase: Preclinical

Molecular Formula: C26H28FN3O2

Molecular Weight: 433.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)C#Cc1ccccc1

Standard InChI:  InChI=1S/C26H28FN3O2/c1-19(29-24(31)12-7-20-5-3-2-4-6-20)18-30-15-13-26(14-16-30)23(17-28-25(26)32)21-8-10-22(27)11-9-21/h2-6,8-11,19,23H,13-18H2,1H3,(H,28,32)(H,29,31)/t19-,23-/m0/s1

Standard InChI Key:  SFJGIYVIEAZRDO-CVDCTZTESA-N

Alternative Forms

1. Parent:

   

   ALA4514153

   N-[(2S)-1-[(4S)-4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl]propan-2-yl]-3-phenylprop-2-ynamide

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: 433.53

Molecular Weight (Monoisotopic): 433.2166

AlogP: 2.68

#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: 13.83

CX Basic pKa: 8.35

CX LogP: 3.22

CX LogD: 2.22

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.73

Np Likeness Score: -0.29

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