ID: ALA2159633

Max Phase: Preclinical

Molecular Formula: C12H24O12S2

Molecular Weight: 424.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=S(=O)([O-])O[C@@H]([C@@H](O)[C@H](O)[C@H](O)CO)[C@H](O)C[S@+]1C[C@@H](O)[C@H](O)[C@H]1CO

Standard InChI:  InChI=1S/C12H24O12S2/c13-1-5(15)10(19)11(20)12(24-26(21,22)23)7(17)4-25-3-6(16)9(18)8(25)2-14/h5-20H,1-4H2/t5-,6-,7-,8-,9+,10-,11+,12-,25+/m1/s1

Standard InChI Key:  OMKXVFDVAGCPBS-QRMJHLKCSA-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: 424.45

Molecular Weight (Monoisotopic): 424.0709

AlogP: -6.02

#Rotatable Bonds: 10

Polar Surface Area: 228.27

Molecular Species: ACID

HBA: 12

HBD: 8

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 8

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.78

CX Basic pKa:

CX LogP: -8.54

CX LogD: -9.22

Aromatic Rings: 0

Heavy Atoms: 26

QED Weighted: 0.09

Np Likeness Score: 2.00

References

1. Tanabe G, Matsuoka K, Yoshinaga M, Xie W, Tsutsui N, A Amer MF, Nakamura S, Nakanishi I, Wu X, Yoshikawa M, Muraoka O..  (2012)  Role of the side chain stereochemistry in the α-glucosidase inhibitory activity of kotalanol, a potent natural α-glucosidase inhibitor. Part 2.,  20  (21): [PMID:23031648] [10.1016/j.bmc.2012.09.006]

Source

Source(1):

• Scientific Literature