ID: ALA3288081

Max Phase: Preclinical

Molecular Formula: C30H48Na2O9S2

Molecular Weight: 618.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(CO)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OS(=O)(=O)[O-])C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OS(=O)(=O)[O-].[Na+].[Na+]

Standard InChI:  InChI=1S/C30H50O9S2.2Na/c1-18(17-31)19-10-13-28(5)24(39-41(35,36)37)16-30(7)20(25(19)28)8-9-22-27(4)14-12-23(38-40(32,33)34)26(2,3)21(27)11-15-29(22,30)6;;/h19-25,31H,1,8-17H2,2-7H3,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+;;/m0../s1

Standard InChI Key:  KUHXETQLAYFIQG-CTNMRGLWSA-L

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: 618.86

Molecular Weight (Monoisotopic): 618.2896

AlogP: 5.62

#Rotatable Bonds: 6

Polar Surface Area: 147.43

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.40

CX Basic pKa:

CX LogP: 2.68

CX LogD: 0.29

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.25

Np Likeness Score: 2.44

References

1. Castro MJ, Richmond V, Romero C, Maier MS, Estévez-Braun A, Ravelo AG, Faraoni MB, Murray AP..  (2014)  Preparation, anticholinesterase activity and molecular docking of new lupane derivatives.,  22  (13): [PMID:24835788] [10.1016/j.bmc.2014.04.050]

Source

Source(1):

• Scientific Literature