ID: ALA3288082

Max Phase: Preclinical

Molecular Formula: C30H50Na2O8S2

Molecular Weight: 604.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)[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/C30H52O8S2.2Na/c1-18(2)19-11-14-28(6)24(38-40(34,35)36)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(37-39(31,32)33)26(3,4)21(27)12-16-29(22,30)7;;/h18-25H,9-17H2,1-8H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+;;/m0../s1

Standard InChI Key:  XVDRHYGNDFAGFN-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: 604.87

Molecular Weight (Monoisotopic): 604.3104

AlogP: 6.73

#Rotatable Bonds: 5

Polar Surface Area: 127.20

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.46

CX Basic pKa:

CX LogP: 6.67

CX LogD: 1.92

Aromatic Rings: 0

Heavy Atoms: 40

QED Weighted: 0.33

Np Likeness Score: 2.19

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