ID: ALA3288077

Max Phase: Preclinical

Molecular Formula: C30H52O2

Molecular Weight: 444.74

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](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)C[C@@H]2O

Standard InChI:  InChI=1S/C30H52O2/c1-18(2)19-11-14-28(6)24(32)17-30(8)20(25(19)28)9-10-22-27(5)15-13-23(31)26(3,4)21(27)12-16-29(22,30)7/h18-25,31-32H,9-17H2,1-8H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1

Standard InChI Key:  YIRZYEHWSNMJML-SKESNUHASA-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: 444.74

Molecular Weight (Monoisotopic): 444.3967

AlogP: 7.08

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.56

CX LogD: 6.56

Aromatic Rings: 0

Heavy Atoms: 32

QED Weighted: 0.45

Np Likeness Score: 2.64

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