ID: ALA2409319

Max Phase: Preclinical

Molecular Formula: C7H13NO4

Molecular Weight: 175.18

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@@H]1[C@H](O)[C@H]2[C@@H](O)CN2C[C@H]1O

Standard InChI:  InChI=1S/C7H13NO4/c9-3-1-8-2-4(10)6(11)7(12)5(3)8/h3-7,9-12H,1-2H2/t3-,4+,5+,6-,7+/m0/s1

Standard InChI Key:  OTISSNYDSWSYDR-CXNFULCWSA-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: 175.18

Molecular Weight (Monoisotopic): 175.0845

AlogP: -2.87

#Rotatable Bonds: 0

Polar Surface Area: 84.16

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.89

CX Basic pKa: 6.94

CX LogP: -2.61

CX LogD: -2.74

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.32

Np Likeness Score: 1.66

References

1. Martínez RF, Araújo N, Jenkinson SF, Nakagawa S, Kato A, Fleet GW..  (2013)  (3R,4S,5R,6R,7S)-3,4,5,7-Tetrahydroxyconidine, an azetidine analogue of 6,7-diepicastanospermine and a conformationally constrained d-deoxyaltronojirimycin, from l-arabinose.,  21  (16): [PMID:23545138] [10.1016/j.bmc.2013.03.004]

Source

Source(1):

• Scientific Literature