ID: ALA4173174

Max Phase: Preclinical

Molecular Formula: C16H21BrN2O5

Molecular Weight: 401.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(Br)cc1/C=C/C(=O)NC[C@H]1NC[C@H](O)[C@@H](O)[C@H]1O

Standard InChI:  InChI=1S/C16H21BrN2O5/c1-24-13-4-3-10(17)6-9(13)2-5-14(21)19-7-11-15(22)16(23)12(20)8-18-11/h2-6,11-12,15-16,18,20,22-23H,7-8H2,1H3,(H,19,21)/b5-2+/t11-,12+,15+,16-/m1/s1

Standard InChI Key:  QKEZDNFBBSMUAB-REBPDAGRSA-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: 401.26

Molecular Weight (Monoisotopic): 400.0634

AlogP: -0.36

#Rotatable Bonds: 5

Polar Surface Area: 111.05

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.92

CX Basic pKa: 7.85

CX LogP: -0.20

CX LogD: -0.78

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.43

Np Likeness Score: 0.50

References

1. Li HY, Lee JD, Chen CW, Sun YC, Cheng WC..  (2018)  Synthesis of (3S,4S,5S)-trihydroxylpiperidine derivatives as enzyme stabilizers to improve therapeutic enzyme activity in Fabry patient cell lines.,  144  [PMID:29289886] [10.1016/j.ejmech.2017.12.036]

Source

Source(1):

• Scientific Literature