ID: ALA3288083

Max Phase: Preclinical

Molecular Formula: C30H48Na2O9S2

Molecular Weight: 618.86

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)[C@@H](OS(=O)(=O)[O-])CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@]6(C)CO6)CC[C@]5(C)[C@@H](OS(=O)(=O)[O-])C[C@@]4(C)[C@]3(C)CC[C@@H]12.[Na+].[Na+]

Standard InChI:  InChI=1S/C30H50O9S2.2Na/c1-25(2)20-11-15-28(5)21(26(20,3)14-12-22(25)38-40(31,32)33)9-8-18-24-19(30(7)17-37-30)10-13-27(24,4)23(16-29(18,28)6)39-41(34,35)36;;/h18-24H,8-17H2,1-7H3,(H,31,32,33)(H,34,35,36);;/q;2*+1/p-2/t18-,19-,20+,21-,22+,23+,24+,26+,27-,28-,29-,30-;;/m1../s1

Standard InChI Key:  JXXLIPOTRSLFEI-DYEBMMPOSA-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: 5.86

#Rotatable Bonds: 5

Polar Surface Area: 139.73

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: -1.50

CX Basic pKa:

CX LogP: 5.40

CX LogD: 0.64

Aromatic Rings: 0

Heavy Atoms: 41

QED Weighted: 0.29

Np Likeness Score: 2.28

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