ID: ALA83278

Max Phase: Preclinical

Molecular Formula: C6H13NO4

Molecular Weight: 163.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC(O)CC1NCC(O)C1O

Standard InChI:  InChI=1S/C6H13NO4/c8-4-2-7-3(6(4)11)1-5(9)10/h3-11H,1-2H2

Standard InChI Key:  QRXYEWPGDSAILC-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: 163.17

Molecular Weight (Monoisotopic): 163.0845

AlogP: -2.62

#Rotatable Bonds: 2

Polar Surface Area: 92.95

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.45

CX Basic pKa: 9.13

CX LogP: -2.35

CX LogD: -4.08

Aromatic Rings: 0

Heavy Atoms: 11

QED Weighted: 0.29

Np Likeness Score: 2.05

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