ID: ALA3288080

Max Phase: Preclinical

Molecular Formula: C30H47Na3O12S3

Molecular Weight: 698.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(COS(=O)(=O)[O-])[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+].[Na+]

Standard InChI:  InChI=1S/C30H50O12S3.3Na/c1-18(17-40-43(31,32)33)19-10-13-28(5)24(42-45(37,38)39)16-30(7)20(25(19)28)8-9-22-27(4)14-12-23(41-44(34,35)36)26(2,3)21(27)11-15-29(22,30)6;;;/h19-25H,1,8-17H2,2-7H3,(H,31,32,33)(H,34,35,36)(H,37,38,39);;;/q;3*+1/p-3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+;;;/m0.../s1

Standard InChI Key:  HRQWYFJILYUKPU-PGOROUMASA-K

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: 698.92

Molecular Weight (Monoisotopic): 698.2464

AlogP: 5.45

#Rotatable Bonds: 8

Polar Surface Area: 190.80

Molecular Species: ACID

HBA: 9

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 12

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 3

CX Acidic pKa: -1.85

CX Basic pKa:

CX LogP: 5.10

CX LogD: -2.03

Aromatic Rings: 0

Heavy Atoms: 45

QED Weighted: 0.21

Np Likeness Score: 2.14

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