US9127005, NGH

ID: ALA3943964

Chembl Id: CHEMBL3943964

PubChem CID: 50902617

Max Phase: Preclinical

Molecular Formula: C24H27F2N3O2

Molecular Weight: 427.50

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C24H27F2N3O2/c1-16(28-22(30)18-4-8-20(26)9-5-18)15-29-12-10-24(11-13-29)21(14-27-23(24)31)17-2-6-19(25)7-3-17/h2-9,16,21H,10-15H2,1H3,(H,27,31)(H,28,30)/t16-,21+/m0/s1

Standard InChI Key:  ZRRZCDIHCHFDRR-HRAATJIYSA-N

Alternative Forms

1. Parent:

   

   ALA3943964

   US9127005, Ngh

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: 427.50

Molecular Weight (Monoisotopic): 427.2071

AlogP: 3.08

#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: 2.84

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.77

Np Likeness Score: -0.39

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