ID: ALA84272

Max Phase: Preclinical

Molecular Formula: C18H29N3O2

Molecular Weight: 319.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1CNC(CNCC2CCN(Cc3ccccc3)CC2)C1O

Standard InChI:  InChI=1S/C18H29N3O2/c22-17-12-20-16(18(17)23)11-19-10-14-6-8-21(9-7-14)13-15-4-2-1-3-5-15/h1-5,14,16-20,22-23H,6-13H2

Standard InChI Key:  DRPOVXNOVAPPSV-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: 319.45

Molecular Weight (Monoisotopic): 319.2260

AlogP: 0.18

#Rotatable Bonds: 6

Polar Surface Area: 67.76

Molecular Species: BASE

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.35

CX Basic pKa: 9.74

CX LogP: 0.28

CX LogD: -3.79

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: 0.02

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