1-[({(1R,5S,6r)-6-[1-(4-Fluorophenyl)-1H-pyrazol-3-yl]-3-azabicyclo[3.1.0]hex-3-yl}carbonyl)oxy]pyrrolidine-2,5-dione

ID: ALA4076777

Chembl Id: CHEMBL4076777

PubChem CID: 137349224

Max Phase: Preclinical

Molecular Formula: C19H17FN4O4

Molecular Weight: 384.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(ON1C(=O)CCC1=O)N1C[C@@H]2[C@H](C1)[C@H]2c1ccn(-c2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C19H17FN4O4/c20-11-1-3-12(4-2-11)23-8-7-15(21-23)18-13-9-22(10-14(13)18)19(27)28-24-16(25)5-6-17(24)26/h1-4,7-8,13-14,18H,5-6,9-10H2/t13-,14+,18+

Standard InChI Key:  FNIBKVOGYHDUDM-UOIKSKOESA-N

Alternative Forms

1. Parent:

   

   ALA4076777

   ---

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: 384.37

Molecular Weight (Monoisotopic): 384.1234

AlogP: 1.86

#Rotatable Bonds: 3

Polar Surface Area: 84.74

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.26

CX LogP: 1.27

CX LogD: 1.27

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.75

Np Likeness Score: -1.07

References

1. McAllister LA, Butler CR, Mente S, O'Neil SV, Fonseca KR, Piro JR, Cianfrogna JA, Foley TL, Gilbert AM, Harris AR, Helal CJ, Johnson DS, Montgomery JI, Nason DM, Noell S, Pandit J, Rogers BN, Samad TA, Shaffer CL, da Silva RG, Uccello DP, Webb D, Brodney MA..  (2018)  Discovery of Trifluoromethyl Glycol Carbamates as Potent and Selective Covalent Monoacylglycerol Lipase (MAGL) Inhibitors for Treatment of Neuroinflammation.,  61  (7): [PMID:29498843] [10.1021/acs.jmedchem.8b00070]

Source

Source(1):

• Scientific Literature