ID: ALA4861357

Max Phase: Preclinical

Molecular Formula: C17H22N6O2

Molecular Weight: 342.40

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)CCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1

Standard InChI:  InChI=1S/C17H22N6O2/c1-12(18-15(24)10-9-13-6-3-2-4-7-13)17(25)23-11-5-8-14(23)16-19-21-22-20-16/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,18,24)(H,19,20,21,22)/t12-,14-/m0/s1

Standard InChI Key:  UOHAXFNEHSVCLY-JSGCOSHPSA-N

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

Properties

Molecular Weight: 342.40

Molecular Weight (Monoisotopic): 342.1804

AlogP: 1.00

#Rotatable Bonds: 6

Polar Surface Area: 103.87

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 4.04

CX Basic pKa:

CX LogP: 0.83

CX LogD: -0.77

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.81

Np Likeness Score: -1.29

References

1. 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