1-[(S)-2-(Pyrrolidine-1-carbonyl)-pyrrolidin-1-yl]-octan-1-one

ID: ALA298028

Chembl Id: CHEMBL298028

PubChem CID: 10085837

Max Phase: Preclinical

Molecular Formula: C17H30N2O2

Molecular Weight: 294.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCCCC(=O)N1CCC[C@H]1C(=O)N1CCCC1

Standard InChI:  InChI=1S/C17H30N2O2/c1-2-3-4-5-6-11-16(20)19-14-9-10-15(19)17(21)18-12-7-8-13-18/h15H,2-14H2,1H3/t15-/m0/s1

Standard InChI Key:  FNZKDUXXKIFDBI-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA298028

   (S)-1-(2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl)octan-1-one

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: 294.44

Molecular Weight (Monoisotopic): 294.2307

AlogP: 2.96

#Rotatable Bonds: 7

Polar Surface Area: 40.62

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.48

CX LogD: 2.48

Aromatic Rings: ┄

Heavy Atoms: 21

QED Weighted: 0.68

Np Likeness Score: -0.80

References

1. Karoly K, Sandor E, Edit S, Miklos F, Judit S, Benjamin P, Andrea S, Istvan H.  (1997)  Prolyl endopeptidase inhibitors1: N-acyl derivatives of L-thioproline-pyrrolidine,  7  (13): [10.1016/S0960-894X(97)00295-3]

2. Kánai K, Arányi P, Böcskei Z, Ferenczy G, Harmat V, Simon K, Bátori S, Náray-Szabo G, Hermecz I..  (2008)  Prolyl oligopeptidase inhibition by N-acyl-pro-pyrrolidine-type molecules.,  51  (23): [PMID:19006380] [10.1021/jm800944x]

3. 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