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

ID: ALA4521222

Chembl Id: CHEMBL4521222

PubChem CID: 155542431

Max Phase: Preclinical

Molecular Formula: C18H24N6O2

Molecular Weight: 356.43

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C18H24N6O2/c1-23(16(25)11-5-9-14-7-3-2-4-8-14)13-17(26)24-12-6-10-15(24)18-19-21-22-20-18/h2-4,7-8,15H,5-6,9-13H2,1H3,(H,19,20,21,22)/t15-/m0/s1

Standard InChI Key:  DKSUCXWJUAMCNK-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA4521222

   ---

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: 356.43

Molecular Weight (Monoisotopic): 356.1961

AlogP: 1.34

#Rotatable Bonds: 7

Polar Surface Area: 95.08

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.04

CX Basic pKa: ┄

CX LogP: 0.93

CX LogD: -0.67

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.81

Np Likeness Score: -1.48

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