4-Phenylbutanoyl-glycyl-2(S)-cyanopyrrolidine

ID: ALA4465322

Chembl Id: CHEMBL4465322

PubChem CID: 155531198

Max Phase: Preclinical

Molecular Formula: C17H21N3O2

Molecular Weight: 299.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#C[C@@H]1CCCN1C(=O)CNC(=O)CCCc1ccccc1

Standard InChI:  InChI=1S/C17H21N3O2/c18-12-15-9-5-11-20(15)17(22)13-19-16(21)10-4-8-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-11,13H2,(H,19,21)/t15-/m0/s1

Standard InChI Key:  SPZFCJGOBVFLFB-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4465322

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 299.37

Molecular Weight (Monoisotopic): 299.1634

AlogP: 1.64

#Rotatable Bonds: 6

Polar Surface Area: 73.20

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.91

CX Basic pKa: ┄

CX LogP: 1.19

CX LogD: 1.19

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.87

Np Likeness Score: -0.94

References

1. Kilpeläinen TP, Tyni JK, Lahtela-Kakkonen MK, Eteläinen TS, Myöhänen TT, Wallén EAA..  (2019)  Tetrazole as a Replacement of the Electrophilic Group in Characteristic Prolyl Oligopeptidase Inhibitors.,  10  (12): [PMID:31857839] [10.1021/acsmedchemlett.9b00394]

Source

Source(1):

• Scientific Literature