ID: ALA363475

Max Phase: Preclinical

Molecular Formula: C12H18N2O2

Molecular Weight: 222.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@H]1[C@@H](O)CN[C@@H]1CNCc1ccccc1

Standard InChI:  InChI=1S/C12H18N2O2/c15-11-8-14-10(12(11)16)7-13-6-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2/t10-,11+,12-/m1/s1

Standard InChI Key:  SXQQUIDMNYCBEU-GRYCIOLGSA-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: 222.29

Molecular Weight (Monoisotopic): 222.1368

AlogP: -0.53

#Rotatable Bonds: 4

Polar Surface Area: 64.52

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 9.16

CX LogP: -0.21

CX LogD: -1.97

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.55

Np Likeness Score: 0.67

References

1. Fiaux H, Popowycz F, Favre S, Schütz C, Vogel P, Gerber-Lemaire S, Juillerat-Jeanneret L..  (2005)  Functionalized pyrrolidines inhibit alpha-mannosidase activity and growth of human glioblastoma and melanoma cells.,  48  (13): [PMID:15974577] [10.1021/jm0409019]

2. 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