ID: ALA2114289

Max Phase: Preclinical

Molecular Formula: C15H23NO3

Molecular Weight: 265.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@@H]1CC(NCCc2ccccc2)[C@@H](O)[C@@H](O)[C@@H]1O

Standard InChI:  InChI=1S/C15H23NO3/c1-10-9-12(14(18)15(19)13(10)17)16-8-7-11-5-3-2-4-6-11/h2-6,10,12-19H,7-9H2,1H3/t10-,12?,13-,14-,15+/m1/s1

Standard InChI Key:  AYJDCDFTVZFKTB-UJNYZWNZSA-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: 265.35

Molecular Weight (Monoisotopic): 265.1678

AlogP: 0.31

#Rotatable Bonds: 4

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.97

CX Basic pKa: 9.22

CX LogP: 0.76

CX LogD: -1.05

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.63

Np Likeness Score: 0.94

References

1. Ogawa S, Fujieda S, Sakata Y, Ishizaki M, Hisamatsu S, Okazaki K..  (2003)  Synthesis and glycosidase inhibitory activity of some N-substituted 6-deoxy-5a-carba-beta-DL- and L-galactopyranosylamines.,  13  (20): [PMID:14505649] [10.1016/s0960-894x(03)00742-x]

2. Ogawa S, Fujieda S, Sakata Y, Ishizaki M, Hisamatsu S, Okazaki K..  (2003)  Synthesis and glycosidase inhibitory activity of some N-substituted 6-deoxy-5a-carba-beta-DL- and L-galactopyranosylamines.,  13  (20): [PMID:14505649] [10.1016/s0960-894x(03)00742-x]

Source

Source(1):

• Scientific Literature