ID: ALA3288091

Max Phase: Preclinical

Molecular Formula: C44H56Br2O4

Molecular Weight: 808.74

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C)[C@@H]1CC[C@@]2(C)[C@H]1[C@H]1CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccc(Br)cc5)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2OC(=O)c1ccc(Br)cc1

Standard InChI:  InChI=1S/C44H56Br2O4/c1-26(2)31-19-22-42(6)36(50-39(48)28-11-15-30(46)16-12-28)25-44(8)32(37(31)42)17-18-34-41(5)23-21-35(40(3,4)33(41)20-24-43(34,44)7)49-38(47)27-9-13-29(45)14-10-27/h9-16,31-37H,1,17-25H2,2-8H3/t31-,32+,33-,34+,35-,36-,37+,41-,42+,43+,44+/m0/s1

Standard InChI Key:  CTHOJZZMDVRKHE-NHZDWENYSA-N

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: 808.74

Molecular Weight (Monoisotopic): 806.2545

AlogP: 12.25

#Rotatable Bonds: 5

Polar Surface Area: 52.60

Molecular Species:

HBA: 4

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 12.75

CX LogD: 12.75

Aromatic Rings: 2

Heavy Atoms: 50

QED Weighted: 0.22

Np Likeness Score: 1.74

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