ID: ALA4846851

Max Phase: Preclinical

Molecular Formula: C16H22N6O2S

Molecular Weight: 362.46

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@H](NC(=O)CCCc1cccs1)C(=O)N1CCC[C@H]1c1nnn[nH]1

Standard InChI:  InChI=1S/C16H22N6O2S/c1-11(17-14(23)8-2-5-12-6-4-10-25-12)16(24)22-9-3-7-13(22)15-18-20-21-19-15/h4,6,10-11,13H,2-3,5,7-9H2,1H3,(H,17,23)(H,18,19,20,21)/t11-,13-/m0/s1

Standard InChI Key:  VZIPBVSJMKINRS-AAEUAGOBSA-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: 362.46

Molecular Weight (Monoisotopic): 362.1525

AlogP: 1.45

#Rotatable Bonds: 7

Polar Surface Area: 103.87

Molecular Species: ACID

HBA: 6

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: 1.19

CX LogD: -0.42

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.78

Np Likeness Score: -2.01

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