(S)-N-(2-(4-(4-fluorophenyl)-1-oxo-2,8-diazaspiro[4.5]decan-8-yl)ethyl)-1H-indole-2-carboxamide

ID: ALA4475943

Chembl Id: CHEMBL4475943

PubChem CID: 155537801

Max Phase: Preclinical

Molecular Formula: C25H27FN4O2

Molecular Weight: 434.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCN1CCC2(CC1)C(=O)NC[C@H]2c1ccc(F)cc1)c1cc2ccccc2[nH]1

Standard InChI:  InChI=1S/C25H27FN4O2/c26-19-7-5-17(6-8-19)20-16-28-24(32)25(20)9-12-30(13-10-25)14-11-27-23(31)22-15-18-3-1-2-4-21(18)29-22/h1-8,15,20,29H,9-14,16H2,(H,27,31)(H,28,32)/t20-/m0/s1

Standard InChI Key:  MLJJFIFPBSIXMF-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA4475943

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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: 434.52

Molecular Weight (Monoisotopic): 434.2118

AlogP: 3.03

#Rotatable Bonds: 5

Polar Surface Area: 77.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.85

CX Basic pKa: 8.18

CX LogP: 2.30

CX LogD: 1.45

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -0.52

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