ID: ALA2409345

Max Phase: Preclinical

Molecular Formula: C9H20ClNO3

Molecular Weight: 189.25

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C9H19NO3.ClH/c1-3-5-7(11)9(13)8(12)6(4-2)10-5;/h5-13H,3-4H2,1-2H3;1H/t5-,6+,7+,8-,9-;

Standard InChI Key:  CZOCTXNVINBCEU-HVZWSONKSA-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: 189.25

Molecular Weight (Monoisotopic): 189.1365

AlogP: -0.77

#Rotatable Bonds: 2

Polar Surface Area: 72.72

Molecular Species: BASE

HBA: 4

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.88

CX Basic pKa: 9.03

CX LogP: -0.38

CX LogD: -2.01

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.46

Np Likeness Score: 1.50

References

1. Mondon M, Lecornué F, Guillard J, Nakagawa S, Kato A, Blériot Y..  (2013)  Skeletal rearrangement of seven-membered iminosugars: synthesis of (-)-adenophorine, (-)-1-epi-adenophorine and derivatives and evaluation as glycosidase inhibitors.,  21  (16): [PMID:23611766] [10.1016/j.bmc.2013.03.035]

Source

Source(1):

• Scientific Literature