US9127005, NFW

ID: ALA4109788

Chembl Id: CHEMBL4109788

PubChem CID: 50902709

Max Phase: Preclinical

Molecular Formula: C23H25F2N3O2

Molecular Weight: 413.47

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H25F2N3O2/c24-18-5-1-16(2-6-18)20-15-27-22(30)23(20)9-12-28(13-10-23)14-11-26-21(29)17-3-7-19(25)8-4-17/h1-8,20H,9-15H2,(H,26,29)(H,27,30)/t20-/m1/s1

Standard InChI Key:  BPCQYJWHRHUHQC-HXUWFJFHSA-N

Alternative Forms

1. Parent:

   

   ALA4109788

   US9127005, Nfw

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 413.47

Molecular Weight (Monoisotopic): 413.1915

AlogP: 2.69

#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: 13.97

CX Basic pKa: 8.18

CX LogP: 2.42

CX LogD: 1.58

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.79

Np Likeness Score: -0.44

References

1.  (2015)  Isoform selective phospholipase D inhibitors, 

2. 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(2):

• Scientific Literature
• BindingDB Database