ID: ALA191507

Max Phase: Preclinical

Molecular Formula: C13H17NO3

Molecular Weight: 235.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1C=CC(NCc2ccccc2)C(O)C1O

Standard InChI:  InChI=1S/C13H17NO3/c15-11-7-6-10(12(16)13(11)17)14-8-9-4-2-1-3-5-9/h1-7,10-17H,8H2

Standard InChI Key:  KBEJCSPRYFMBJJ-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: 235.28

Molecular Weight (Monoisotopic): 235.1208

AlogP: -0.20

#Rotatable Bonds: 3

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: 7.65

CX LogP: 0.06

CX LogD: -0.39

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.55

Np Likeness Score: 0.98

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