US9133148, 2b

ID: ALA3961694

Chembl Id: CHEMBL3961694

PubChem CID: 71656315

Max Phase: Preclinical

Molecular Formula: C21H18Cl2F6N2O2

Molecular Weight: 515.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C21H18Cl2F6N2O2/c22-15-5-1-13(2-6-15)17(14-3-7-16(23)8-4-14)30-9-11-31(12-10-30)19(32)33-18(20(24,25)26)21(27,28)29/h1-8,17-18H,9-12H2

Standard InChI Key:  UPIHQFKOCOKGEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3961694

   JW651, >=98% (Hplc)

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: 515.28

Molecular Weight (Monoisotopic): 514.0650

AlogP: 6.33

#Rotatable Bonds: 4

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.45

CX LogP: 6.57

CX LogD: 6.57

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.45

Np Likeness Score: -0.91

References

1.  (2015)  Carbamate compounds and of making and using same, 

2. Tuo W, Leleu-Chavain N, Spencer J, Sansook S, Millet R, Chavatte P..  (2017)  Therapeutic Potential of Fatty Acid Amide Hydrolase, Monoacylglycerol Lipase, and N-Acylethanolamine Acid Amidase Inhibitors.,  60  (1): [PMID:27766867] [10.1021/acs.jmedchem.6b00538]

3. Cisar JS, Weber OD, Clapper JR, Blankman JL, Henry CL, Simon GM, Alexander JP, Jones TK, Ezekowitz RAB, O'Neill GP, Grice CA..  (2018)  Identification of ABX-1431, a Selective Inhibitor of Monoacylglycerol Lipase and Clinical Candidate for Treatment of Neurological Disorders.,  61  (20): [PMID:30067909] [10.1021/acs.jmedchem.8b00951]

Source

Source(2):

• Scientific Literature
• BindingDB Database