ID: ALA373111

Max Phase: Preclinical

Molecular Formula: C12H23NO3

Molecular Weight: 229.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCN(CCC)C1C=CC(O)C(O)C1O

Standard InChI:  InChI=1S/C12H23NO3/c1-3-7-13(8-4-2)9-5-6-10(14)12(16)11(9)15/h5-6,9-12,14-16H,3-4,7-8H2,1-2H3

Standard InChI Key:  XWDNYDMLSMQFJE-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: 229.32

Molecular Weight (Monoisotopic): 229.1678

AlogP: 0.13

#Rotatable Bonds: 5

Polar Surface Area: 63.93

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.89

CX Basic pKa: 9.03

CX LogP: 0.47

CX LogD: -1.16

Aromatic Rings: 0

Heavy Atoms: 16

QED Weighted: 0.59

Np Likeness Score: 0.61

References

1. Łysek R, Schütz C, Vogel P..  (2005)  Total asymmetric synthesis of (-)-conduramine B-1 and of its enantiomer. N-Benzyl derivatives of conduramine B-1 are beta-glucosidase inhibitors.,  15  (12): [PMID:15878273] [10.1016/j.bmcl.2005.04.023]

Source

Source(1):

• Scientific Literature