ID: ALA191168

Max Phase: Preclinical

Molecular Formula: C13H17NO4

Molecular Weight: 251.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccccc1CNC1C=CC(O)C(O)C1O

Standard InChI:  InChI=1S/C13H17NO4/c15-10-4-2-1-3-8(10)7-14-9-5-6-11(16)13(18)12(9)17/h1-6,9,11-18H,7H2

Standard InChI Key:  IXUCFEUMPUFAGK-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: 251.28

Molecular Weight (Monoisotopic): 251.1158

AlogP: -0.50

#Rotatable Bonds: 3

Polar Surface Area: 92.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.93

CX Basic pKa: 7.90

CX LogP: -0.71

CX LogD: -1.05

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.47

Np Likeness Score: 1.14

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]

2. 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