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

ID: ALA4436548

Chembl Id: CHEMBL4436548

PubChem CID: 50902788

Max Phase: Preclinical

Molecular Formula: C25H27FN4O2

Molecular Weight: 434.52

Molecule Type: Unknown

Associated Items:

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-/m1/s1

Standard InChI Key:  MLJJFIFPBSIXMF-HXUWFJFHSA-N

Associated Targets(Human)

PLD2 Tchem Phospholipase D2 (437 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PLD1 Tchem Phospholipase D1 (469 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 434.52Molecular Weight (Monoisotopic): 434.2118AlogP: 3.03#Rotatable Bonds: 5
Polar Surface Area: 77.23Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.85CX Basic pKa: 8.18CX LogP: 2.30CX LogD: 1.45
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.58Np 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