(S)-benzyl 2-(2-(2-chloroacetyl)pyrrolidin-1-yl)-2-oxoethylcarbamate

ID: ALA1087483

Chembl Id: CHEMBL1087483

PubChem CID: 13560640

Max Phase: Preclinical

Molecular Formula: C16H19ClN2O4

Molecular Weight: 338.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCC(=O)N1CCC[C@H]1C(=O)CCl)OCc1ccccc1

Standard InChI:  InChI=1S/C16H19ClN2O4/c17-9-14(20)13-7-4-8-19(13)15(21)10-18-16(22)23-11-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H,18,22)/t13-/m0/s1

Standard InChI Key:  CELHGWJIJZCJPA-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA1087483

   (S)-benzyl 2-(2-(2-chloroacetyl)pyrrolidin-1-yl)-2-oxoethylcarbamate

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: 338.79

Molecular Weight (Monoisotopic): 338.1033

AlogP: 1.71

#Rotatable Bonds: 6

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.37

CX Basic pKa: ┄

CX LogP: 1.62

CX LogD: 1.62

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -0.91

References

1. Lawandi J, Gerber-Lemaire S, Juillerat-Jeanneret L, Moitessier N..  (2010)  Inhibitors of prolyl oligopeptidases for the therapy of human diseases: defining diseases and inhibitors.,  53  (9): [PMID:20058865] [10.1021/jm901104g]

Source

Source(1):

• Scientific Literature