[(6aR,12aR,12bS)-4,4,6a,12b-tetramethyl-1,2,3,4a,5,6,12,12a-octahydrobenzo[a]xanthen-10-yl] trifluoromethanesulfonate

ID: ALA5181573

Chembl Id: CHEMBL5181573

PubChem CID: 168277951

Max Phase: Preclinical

Molecular Formula: C22H29F3O4S

Molecular Weight: 446.53

Names and Identifiers

Canonical SMILES:  CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)Oc3ccc(OS(=O)(=O)C(F)(F)F)cc3C[C@@H]12

Standard InChI:  InChI=1S/C22H29F3O4S/c1-19(2)9-5-10-20(3)17(19)8-11-21(4)18(20)13-14-12-15(6-7-16(14)28-21)29-30(26,27)22(23,24)25/h6-7,12,17-18H,5,8-11,13H2,1-4H3/t17?,18-,20+,21-/m1/s1

Standard InChI Key:  KBROBCYGHOVDNM-VCCAVGLWSA-N

Alternative Forms

1. Parent:

   

   ALA5181573

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 446.53

Molecular Weight (Monoisotopic): 446.1739

AlogP: 5.85

#Rotatable Bonds: 2

Polar Surface Area: 52.60

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.96

CX LogD: 6.96

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.42

Np Likeness Score: 1.54

References

1. Wang X, Hu N, Kong W, Song B, Li S..  (2022)  Facile and divergent optimization of chromazonarol enabled the identification of simplified drimane meroterpenoids as novel pharmaceutical leads.,  227  [PMID:34653771] [10.1016/j.ejmech.2021.113912]

Source

Source(1):

• Scientific Literature