ID: ALA503021

Max Phase: Preclinical

Molecular Formula: C7H15NO4

Molecular Weight: 177.20

Molecule Type: Small molecule

Representations

Synonyms (1): Alpha-7-Deoxyhomonojirimycin
Synonyms from Alternative Forms(1):

Canonical SMILES:  C[C@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C7H15NO4/c1-3-5(10)7(12)6(11)4(2-9)8-3/h3-12H,2H2,1H3/t3-,4-,5+,6-,7-/m1/s1

Standard InChI Key:  ZEWFPWKROPWRKE-XUUWZHRGSA-N

Molecule Features

Natural Product: Yes

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: 177.20

Molecular Weight (Monoisotopic): 177.1001

AlogP: -2.58

#Rotatable Bonds: 1

Polar Surface Area: 92.95

Molecular Species: NEUTRAL

HBA: 5

HBD: 5

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.86

CX Basic pKa: 8.15

CX LogP: -2.47

CX LogD: -3.29

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.30

Np Likeness Score: 2.53

References

1. Yamashita T, Yasuda K, Kizu H, Kameda Y, Watson AA, Nash RJ, Fleet GW, Asano N..  (2002)  New polyhydroxylated pyrrolidine, piperidine, and pyrrolizidine alkaloids from Scilla sibirica.,  65  (12): [PMID:12502331] [10.1021/np020296h]

2. Yan RY, Wang HQ, Liu C, Kang J, Chen RY..  (2013)  α-Glucosidase-inhibitory iminosugars from the leaves of Suregada glomerulata.,  21  (21): [PMID:23993676] [10.1016/j.bmc.2013.07.048]

Source

Source(1):

• Scientific Literature