US8609681, 36

ID: ALA3640708

Chembl Id: CHEMBL3640708

PubChem CID: 23624314

Max Phase: Preclinical

Molecular Formula: C19H28F2N4O2

Molecular Weight: 382.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(F)(F)C[C@H](NC(=O)N1CCC2(CCCC2)CC1)C(=O)NC1(C#N)CC1

Standard InChI:  InChI=1S/C19H28F2N4O2/c1-17(20,21)12-14(15(26)24-19(13-22)6-7-19)23-16(27)25-10-8-18(9-11-25)4-2-3-5-18/h14H,2-12H2,1H3,(H,23,27)(H,24,26)/t14-/m0/s1

Standard InChI Key:  SNHOBOKULKSZIU-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA3640708

   N-[(2S)-1-[(1-cyanocyclopropyl)amino]-4,4-difluoro-1-oxopentan-2-yl]-8-azaspiro[4.5]decane-8-carboxamide

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: 382.46

Molecular Weight (Monoisotopic): 382.2180

AlogP: 2.94

#Rotatable Bonds: 5

Polar Surface Area: 85.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.56

CX Basic pKa: ┄

CX LogP: 1.49

CX LogD: 1.49

Aromatic Rings: ┄

Heavy Atoms: 27

QED Weighted: 0.77

Np Likeness Score: -0.97

References

1.  (2013)  Spirocyclic nitriles as protease inhibitors, 

Source

Source(1):

• BindingDB Database