ID: ALA3288078

Max Phase: Preclinical

Molecular Formula: C30H50O3

Molecular Weight: 458.73

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3CC[C@@H]4[C@H]5[C@H]([C@@]6(C)CO6)CC[C@]5(C)[C@@H](O)C[C@@]4(C)[C@]3(C)CC[C@@H]12

Standard InChI:  InChI=1S/C30H50O3/c1-25(2)20-11-15-28(5)21(26(20,3)14-12-22(25)31)9-8-18-24-19(30(7)17-33-30)10-13-27(24,4)23(32)16-29(18,28)6/h18-24,31-32H,8-17H2,1-7H3/t18-,19-,20+,21-,22+,23+,24+,26+,27-,28-,29-,30-/m1/s1

Standard InChI Key:  ZPENNFUFFPFOLB-NIFJNABDSA-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: 458.73

Molecular Weight (Monoisotopic): 458.3760

AlogP: 6.21

#Rotatable Bonds: 1

Polar Surface Area: 52.99

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: 5.29

CX LogD: 5.29

Aromatic Rings: 0

Heavy Atoms: 33

QED Weighted: 0.46

Np Likeness Score: 2.74

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