ID: ALA191134

Max Phase: Preclinical

Molecular Formula: C14H18BrNO5

Molecular Weight: 360.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(O)c(CNC2C=CC(O)C(O)C2O)c(Br)c1

Standard InChI:  InChI=1S/C14H18BrNO5/c1-21-7-4-9(15)8(12(18)5-7)6-16-10-2-3-11(17)14(20)13(10)19/h2-5,10-11,13-14,16-20H,6H2,1H3

Standard InChI Key:  KIMXQSVRTDLAAZ-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: 360.20

Molecular Weight (Monoisotopic): 359.0368

AlogP: 0.27

#Rotatable Bonds: 4

Polar Surface Area: 102.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.18

CX Basic pKa: 7.09

CX LogP: -0.02

CX LogD: 0.01

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: 1.24

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