ID: ALA3288075

Max Phase: Preclinical

Molecular Formula: C30H48O3

Molecular Weight: 456.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C=O)[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/C30H48O3/c1-18(17-31)19-10-13-28(5)24(33)16-30(7)20(25(19)28)8-9-22-27(4)14-12-23(32)26(2,3)21(27)11-15-29(22,30)6/h17,19-25,32-33H,1,8-16H2,2-7H3/t19-,20+,21-,22+,23-,24-,25+,27-,28+,29+,30+/m0/s1

Standard InChI Key:  MTLHHWUQKRPSDW-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: 456.71

Molecular Weight (Monoisotopic): 456.3603

AlogP: 6.17

#Rotatable Bonds: 2

Polar Surface Area: 57.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: 2.97

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