ID: ALA4853692

Max Phase: Preclinical

Molecular Formula: C21H27N5O2

Molecular Weight: 381.48

Molecule Type: Unknown

Representations

Canonical SMILES:  O=C(CCCc1ccccc1)N1CCC[C@H]1C(=O)N1CCC[C@H]1c1cnn[nH]1

Standard InChI:  InChI=1S/C21H27N5O2/c27-20(12-4-9-16-7-2-1-3-8-16)25-13-6-11-19(25)21(28)26-14-5-10-18(26)17-15-22-24-23-17/h1-3,7-8,15,18-19H,4-6,9-14H2,(H,22,23,24)/t18-,19-/m0/s1

Standard InChI Key:  ZMTHWXJUAJSENG-OALUTQOASA-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: 381.48

Molecular Weight (Monoisotopic): 381.2165

AlogP: 2.48

#Rotatable Bonds: 6

Polar Surface Area: 82.19

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.43

CX Basic pKa: 0.56

CX LogP: 1.91

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.83

Np Likeness Score: -0.92

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