ID: ALA2206819

Max Phase: Preclinical

Molecular Formula: C20H25FN2O3

Molecular Weight: 360.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@H]1[C@@H](O)CN[C@@H]1CN[C@@H](COCc1cccc(F)c1)c1ccccc1

Standard InChI:  InChI=1S/C20H25FN2O3/c21-16-8-4-5-14(9-16)12-26-13-18(15-6-2-1-3-7-15)22-10-17-20(25)19(24)11-23-17/h1-9,17-20,22-25H,10-13H2/t17-,18+,19+,20-/m1/s1

Standard InChI Key:  DJYLNBQRSVBZCR-FUMNGEBKSA-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: 360.43

Molecular Weight (Monoisotopic): 360.1849

AlogP: 1.37

#Rotatable Bonds: 8

Polar Surface Area: 73.75

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 9.13

CX LogP: 1.67

CX LogD: -0.06

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.57

Np Likeness Score: -0.07

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