ID: ALA247666

Max Phase: Preclinical

Molecular Formula: C7H15NO4

Molecular Weight: 177.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  OCCN1C[C@@H](O)[C@H](O)[C@H]1CO

Standard InChI:  InChI=1S/C7H15NO4/c9-2-1-8-3-6(11)7(12)5(8)4-10/h5-7,9-12H,1-4H2/t5-,6-,7-/m1/s1

Standard InChI Key:  SPYQWYTVWZBEHS-FSDSQADBSA-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: -2.62

#Rotatable Bonds: 3

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: 13.31

CX Basic pKa: 8.13

CX LogP: -2.56

CX LogD: -3.36

Aromatic Rings: 0

Heavy Atoms: 12

QED Weighted: 0.38

Np Likeness Score: 1.74

References

1. Minami Y, Kuriyama C, Ikeda K, Kato A, Takebayashi K, Adachi I, Fleet GW, Kettawan A, Okamoto T, Asano N..  (2008)  Effect of five-membered sugar mimics on mammalian glycogen-degrading enzymes and various glucosidases.,  16  (6): [PMID:18258441] [10.1016/j.bmc.2008.01.032]

2. Yasuda K, Kizu H, Yamashita T, Kameda Y, Kato A, Nash RJ, Fleet GW, Molyneux RJ, Asano N..  (2002)  New sugar-mimic alkaloids from the pods of Angylocalyx pynaertii.,  65  (2): [PMID:11858756] [10.1021/np010360f]

Source

Source(1):

• Scientific Literature