(3aR,4R,SR,7R,9R,9aS,12R)-7-Ethyl-5-hydroxy-4,7,9,12-tetramethyl-2-methylenehexahydro-4,9a-propanocyclopenta[8]annulene-3,8(3aH,9H)-dione

ID: ALA5086840

Chembl Id: CHEMBL5086840

PubChem CID: 166635292

Max Phase: Preclinical

Molecular Formula: C21H32O3

Molecular Weight: 332.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C[C@@]23CC[C@@H](C)[C@@](C)([C@H](O)C[C@@](C)(CC)C(=O)[C@@H]2C)[C@@H]3C1=O

Standard InChI:  InChI=1S/C21H32O3/c1-7-19(5)11-15(22)20(6)13(3)8-9-21(14(4)18(19)24)10-12(2)16(23)17(20)21/h13-15,17,22H,2,7-11H2,1,3-6H3/t13-,14+,15-,17+,19-,20+,21+/m1/s1

Standard InChI Key:  WBUIFCBXMOGBBH-DFUDAURNSA-N

Alternative Forms

1. Parent:

   

   ALA5086840

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 332.48

Molecular Weight (Monoisotopic): 332.2351

AlogP: 3.94

#Rotatable Bonds: 1

Polar Surface Area: 54.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.47

CX LogD: 4.47

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: 1.99

References

1. Zhang K, Song W, Wei M, Sun Y, Wang N, Ma L, Yu X, Gao R, Wang R, Zhang Y, Zheng N, Li N, Mu L, Tang Z, Li X, Yang C, Yang G..  (2021)  A Novel Anticancer Stem Cell Compound Derived from Pleuromutilin Induced Necroptosis of Melanoma Cells.,  64  (21.0): [PMID:34704758] [10.1021/acs.jmedchem.1c01123]

Source

Source(1):

• Scientific Literature