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

ID: ALA4594070

Chembl Id: CHEMBL4594070

PubChem CID: 68182839

Max Phase: Preclinical

Molecular Formula: C28H30FN3O2

Molecular Weight: 459.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@H](CN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)NC(=O)c1ccc2ccccc2c1

Standard InChI:  InChI=1S/C28H30FN3O2/c1-19(31-26(33)23-7-6-20-4-2-3-5-22(20)16-23)18-32-14-12-28(13-15-32)25(17-30-27(28)34)21-8-10-24(29)11-9-21/h2-11,16,19,25H,12-15,17-18H2,1H3,(H,30,34)(H,31,33)/t19-,25-/m0/s1

Standard InChI Key:  LMGGKAGUODAECN-DFBJGRDBSA-N

Alternative Forms

1. Parent:

   

   ALA4594070

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

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: 459.57

Molecular Weight (Monoisotopic): 459.2322

AlogP: 4.09

#Rotatable Bonds: 5

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: ┄

CX Basic pKa: 8.49

CX LogP: 3.69

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.60

Np Likeness Score: -0.44

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