ID: ALA84104

Max Phase: Preclinical

Molecular Formula: C12H18N2O2

Molecular Weight: 222.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1CNC(CNCc2ccccc2)C1O

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

Standard InChI Key:  SXQQUIDMNYCBEU-UHFFFAOYSA-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. Popowycz F, Gerber-Lemaire S, Demange R, Rodriguez-García E, Asenjo AT, Robina I, Vogel P..  (2001)  Derivatives of (2R,3R,4S)-2-aminomethylpyrrolidine-3,4-diol are selective alpha-mannosidase inhibitors.,  11  (18): [PMID:11549453] [10.1016/s0960-894x(01)00477-2]

Source

Source(1):

• Scientific Literature