(3R,4S,5R,6S)-6-methylazepane-3,4,5-triol hydrochloride

ID: ALA1933097

PubChem CID: 56950390

Max Phase: Preclinical

Molecular Formula: C7H16ClNO3

Molecular Weight: 161.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H]1CNC[C@@H](O)[C@@H](O)[C@@H]1O.Cl

Standard InChI:  InChI=1S/C7H15NO3.ClH/c1-4-2-8-3-5(9)7(11)6(4)10;/h4-11H,2-3H2,1H3;1H/t4-,5+,6+,7+;/m0./s1

Standard InChI Key:  PKCRGWPHYHUMAC-LJTMIZJLSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
   15.3781    1.9041    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.2620    1.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0127    1.9215    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7472    1.5418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0544    0.7884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9107    0.7345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5513    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3769    0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2453    0.6281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1735   -0.6053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7134   -0.6462    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7095    0.5284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  6  8  1  0
  7  8  1  0
  5  9  1  1
  2  5  1  0
  7 10  1  6
  2  3  1  0
  8 11  1  1
  4  6  1  0
  6 12  1  1
  5  7  1  0
M  END

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

Calculated Properties

Molecular Weight: 161.20

Molecular Weight (Monoisotopic): 161.1052

AlogP: -1.69

#Rotatable Bonds: ┄

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.02

CX Basic pKa: 9.21

CX LogP: -1.72

CX LogD: -3.51

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.34

Np Likeness Score: 1.62

References

1. Deschamp J, Mondon M, Nakagawa S, Kato A, Alonzi DS, Butters TD, Zhang Y, Sollogoub M, Blériot Y..  (2012)  Towards a stable noeuromycin analog with a D-manno configuration: synthesis and glycosidase inhibition of D-manno-like tri- and tetrahydroxylated azepanes.,  20  (2): [PMID:20971647] [10.1016/j.bmc.2010.09.053]

Source

Source(1):

• Scientific Literature