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

ID: ALA5196471

PubChem CID: 168284385

Max Phase: Preclinical

Molecular Formula: C25H32OS

Molecular Weight: 380.60

Names and Identifiers

Canonical SMILES:  CC1(C)CCC[C@@]2(C)C1CC[C@@]1(C)Oc3ccc(-c4ccsc4)cc3C[C@@H]12

Standard InChI:  InChI=1S/C25H32OS/c1-23(2)10-5-11-24(3)21(23)8-12-25(4)22(24)15-19-14-17(6-7-20(19)26-25)18-9-13-27-16-18/h6-7,9,13-14,16,21-22H,5,8,10-12,15H2,1-4H3/t21?,22-,24+,25-/m1/s1

Standard InChI Key:  MPHXWAXDMPKMEY-OCKALLHOSA-N

Molfile:  

 
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    1.8369    3.4739    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5196471

   ---

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: 380.60

Molecular Weight (Monoisotopic): 380.2174

AlogP: 7.35

#Rotatable Bonds: 1

Polar Surface Area: 9.23

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.18

CX LogD: 7.18

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: 1.27

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