ID: ALA2206820

Max Phase: Preclinical

Molecular Formula: C20H25FN2O4

Molecular Weight: 376.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCOc1ccccc1F)c1ccccc1

Standard InChI:  InChI=1S/C20H25FN2O4/c21-15-8-4-5-9-19(15)27-13-26-12-17(14-6-2-1-3-7-14)22-10-16-20(25)18(24)11-23-16/h1-9,16-18,20,22-25H,10-13H2/t16-,17+,18+,20-/m1/s1

Standard InChI Key:  FYORRKSEMNGZQH-DOADOZAASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 376.43

Molecular Weight (Monoisotopic): 376.1798

AlogP: 1.20

#Rotatable Bonds: 9

Polar Surface Area: 82.98

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 9.13

CX LogP: 1.70

CX LogD: -0.03

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.39

Np Likeness Score: 0.08

References

1. Moorthy NS, Brás NF, Ramos MJ, Fernandes PA..  (2012)  Virtual screening and QSAR study of some pyrrolidine derivatives as α-mannosidase inhibitors for binding feature analysis.,  20  (24): [PMID:23151473] [10.1016/j.bmc.2012.10.011]

Source

Source(1):

• Scientific Literature