(S)-N-(2-(2-(1H-tetrazol-5-yl)pyrrolidin-1-yl)-2-oxoethyl)-4-phenylbutanamide

ID: ALA4520852

Chembl Id: CHEMBL4520852

PubChem CID: 155542346

Max Phase: Preclinical

Molecular Formula: C17H22N6O2

Molecular Weight: 342.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCc1ccccc1)NCC(=O)N1CCC[C@H]1c1nnn[nH]1

Standard InChI:  InChI=1S/C17H22N6O2/c24-15(10-4-8-13-6-2-1-3-7-13)18-12-16(25)23-11-5-9-14(23)17-19-21-22-20-17/h1-3,6-7,14H,4-5,8-12H2,(H,18,24)(H,19,20,21,22)/t14-/m0/s1

Standard InChI Key:  YJFHDUZAXVCFIX-AWEZNQCLSA-N

Alternative Forms

1. Parent:

   

   ALA4520852

   ---

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: 342.40

Molecular Weight (Monoisotopic): 342.1804

AlogP: 1.00

#Rotatable Bonds: 7

Polar Surface Area: 103.87

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.04

CX Basic pKa: ┄

CX LogP: 0.71

CX LogD: -0.90

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -1.44

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]

2. Pätsi HT, Kilpeläinen TP, Auno S, Dillemuth PMJ, Arja K, Lahtela-Kakkonen MK, Myöhänen TT, Wallén EAA..  (2021)  2-Imidazole as a Substitute for the Electrophilic Group Gives Highly Potent Prolyl Oligopeptidase Inhibitors.,  12  (10.0): [PMID:34671446] [10.1021/acsmedchemlett.1c00399]

Source

Source(1):

• Scientific Literature