ID: ALA2207395

Max Phase: Preclinical

Molecular Formula: C15H23N3O3

Molecular Weight: 293.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)N(CNC[C@H]1NC[C@H](O)[C@@H]1O)Cc1ccccc1

Standard InChI:  InChI=1S/C15H23N3O3/c1-11(19)18(9-12-5-3-2-4-6-12)10-16-7-13-15(21)14(20)8-17-13/h2-6,13-17,20-21H,7-10H2,1H3/t13-,14+,15-/m1/s1

Standard InChI Key:  YXRLSAPWCWOKTL-QLFBSQMISA-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: 293.37

Molecular Weight (Monoisotopic): 293.1739

AlogP: -0.72

#Rotatable Bonds: 6

Polar Surface Area: 84.83

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 8.83

CX LogP: -0.85

CX LogD: -2.29

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: 0.19

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