ID: ALA4876083

Max Phase: Preclinical

Molecular Formula: C19H26N6O2

Molecular Weight: 370.46

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)CCCCc1ccccc1)C(=O)N1CCC[C@H]1c1nnn[nH]1

Standard InChI:  InChI=1S/C19H26N6O2/c1-14(19(27)25-13-7-11-16(25)18-21-23-24-22-18)20-17(26)12-6-5-10-15-8-3-2-4-9-15/h2-4,8-9,14,16H,5-7,10-13H2,1H3,(H,20,26)(H,21,22,23,24)/t14-,16-/m0/s1

Standard InChI Key:  GQWICNVHPKGCLV-HOCLYGCPSA-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: 370.46

Molecular Weight (Monoisotopic): 370.2117

AlogP: 1.78

#Rotatable Bonds: 8

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: 1.72

CX LogD: 0.12

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.69

Np Likeness Score: -1.09

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