ID: ALA4528594

Max Phase: Preclinical

Molecular Formula: C18H24N6O2

Molecular Weight: 356.43

Molecule Type: Unknown

Representations

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

Standard InChI:  InChI=1S/C18H24N6O2/c1-13(19-16(25)11-5-9-14-7-3-2-4-8-14)18(26)24-12-6-10-15(24)17-20-22-23-21-17/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,19,25)(H,20,21,22,23)/t13-,15-/m0/s1

Standard InChI Key:  LFDJYICAYDAFBF-ZFWWWQNUSA-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: 356.43

Molecular Weight (Monoisotopic): 356.1961

AlogP: 1.39

#Rotatable Bonds: 7

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: 1.28

CX LogD: -0.33

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.78

Np Likeness Score: -1.23

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