ID: ALA82895

Max Phase: Preclinical

Molecular Formula: C9H16N4O2

Molecular Weight: 212.25

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1CNC(CNCn2ccnc2)C1O

Standard InChI:  InChI=1S/C9H16N4O2/c14-8-4-12-7(9(8)15)3-11-6-13-2-1-10-5-13/h1-2,5,7-9,11-12,14-15H,3-4,6H2

Standard InChI Key:  AXLGCGSOTAFBLX-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: 212.25

Molecular Weight (Monoisotopic): 212.1273

AlogP: -1.88

#Rotatable Bonds: 4

Polar Surface Area: 82.34

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 9.13

CX LogP: -1.91

CX LogD: -3.69

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.47

Np Likeness Score: 0.30

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