ID: ALA84940

Max Phase: Preclinical

Molecular Formula: C10H20N2O2

Molecular Weight: 200.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1CNC(CNC2CCCC2)C1O

Standard InChI:  InChI=1S/C10H20N2O2/c13-9-6-12-8(10(9)14)5-11-7-3-1-2-4-7/h7-14H,1-6H2

Standard InChI Key:  CAYLVMUUXWDLQS-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: 200.28

Molecular Weight (Monoisotopic): 200.1525

AlogP: -0.79

#Rotatable Bonds: 3

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: 9.49

CX LogP: -0.58

CX LogD: -2.71

Aromatic Rings: 0

Heavy Atoms: 14

QED Weighted: 0.48

Np Likeness Score: 1.21

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