ID: ALA372865

Max Phase: Preclinical

Molecular Formula: C19H21NO4

Molecular Weight: 327.38

Molecule Type: Small molecule

Representations

Canonical SMILES:  OC1C=CC(NCc2ccc(Oc3ccccc3)cc2)C(O)C1O

Standard InChI:  InChI=1S/C19H21NO4/c21-17-11-10-16(18(22)19(17)23)20-12-13-6-8-15(9-7-13)24-14-4-2-1-3-5-14/h1-11,16-23H,12H2

Standard InChI Key:  YNNCSTZOAWTUPJ-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: 327.38

Molecular Weight (Monoisotopic): 327.1471

AlogP: 1.59

#Rotatable Bonds: 5

Polar Surface Area: 81.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.89

CX Basic pKa: 7.52

CX LogP: 1.56

CX LogD: 1.19

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.63

Np Likeness Score: 0.53

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