ID: ALA3288094

Max Phase: Preclinical

Molecular Formula: C30H44O3

Molecular Weight: 452.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C=O)[C@@H]1CC[C@]2(C)C(=O)C[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

Standard InChI:  InChI=1S/C30H44O3/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/h17,19-22,25H,1,8-16H2,2-7H3/t19-,20+,21-,22+,25+,27-,28+,29+,30+/m0/s1

Standard InChI Key:  PEXSLIJXRWANOX-BIPUANEUSA-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: 452.68

Molecular Weight (Monoisotopic): 452.3290

AlogP: 6.59

#Rotatable Bonds: 2

Polar Surface Area: 51.21

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.38

CX LogD: 6.38

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: 2.84

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