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

ID: ALA4464018

Chembl Id: CHEMBL4464018

PubChem CID: 155530046

Max Phase: Preclinical

Molecular Formula: C19H26N6O2

Molecular Weight: 370.46

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H26N6O2/c1-14(19(27)25-13-7-11-16(25)18-20-22-23-21-18)24(2)17(26)12-6-10-15-8-4-3-5-9-15/h3-5,8-9,14,16H,6-7,10-13H2,1-2H3,(H,20,21,22,23)/t14-,16-/m0/s1

Standard InChI Key:  CBDZVTZGWAARJV-HOCLYGCPSA-N

Alternative Forms

1. Parent:

   

   ALA4464018

   ---

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: 370.46

Molecular Weight (Monoisotopic): 370.2117

AlogP: 1.73

#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: 1.50

CX LogD: -0.11

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.80

Np Likeness Score: -1.03

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