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

ID: ALA1933098

PubChem CID: 56950388

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-;/m1./s1

Standard InChI Key:  PKCRGWPHYHUMAC-QKVQOOBNSA-N

Molfile:  

     RDKit          2D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.2667   -4.0875    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -4.2944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -3.9617    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -4.3415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4739   -5.0948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6175   -5.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9771   -5.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1514   -5.7762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2832   -5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3549   -6.4886    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8149   -6.5295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1813   -5.3549    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  6
  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