ID: ALA189574

Max Phase: Preclinical

Molecular Formula: C14H19NO3

Molecular Weight: 249.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1C=CC(NCCc2ccccc2)C(O)C1O

Standard InChI:  InChI=1S/C14H19NO3/c16-12-7-6-11(13(17)14(12)18)15-9-8-10-4-2-1-3-5-10/h1-7,11-18H,8-9H2

Standard InChI Key:  OPYUEAKJOLIWBT-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: 249.31

Molecular Weight (Monoisotopic): 249.1365

AlogP: -0.16

#Rotatable Bonds: 4

Polar Surface Area: 72.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.89

CX Basic pKa: 8.34

CX LogP: 0.34

CX LogD: -0.64

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.56

Np Likeness Score: 0.95

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