ID: ALA421340

Max Phase: Preclinical

Molecular Formula: C20H26N2O3

Molecular Weight: 342.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(NCC1NCC(O)C1O)C(O)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C20H26N2O3/c1-14(21-12-17-19(24)18(23)13-22-17)20(25,15-8-4-2-5-9-15)16-10-6-3-7-11-16/h2-11,14,17-19,21-25H,12-13H2,1H3

Standard InChI Key:  YKDIBSLOOWMSJH-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: 342.44

Molecular Weight (Monoisotopic): 342.1943

AlogP: 0.59

#Rotatable Bonds: 6

Polar Surface Area: 84.75

Molecular Species: BASE

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.76

CX Basic pKa: 9.18

CX LogP: 1.09

CX LogD: -0.70

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.53

Np Likeness Score: 0.51

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