(3S,8R,10R,12R,14R,17S)-3-hydroxy-17-methoxy-4,4,8,10,14-pentamethyl-15-oxohexadecahydro-1H-cyclopenta[a]phenanthren-12-yl acetate

ID: ALA5287489

Chembl Id: CHEMBL5287489

Max Phase: Preclinical

Molecular Formula: C25H40O5

Molecular Weight: 420.59

Names and Identifiers

Canonical SMILES:  CO[C@H]1CC(=O)[C@]2(C)C1[C@H](OC(C)=O)CC1[C@@]3(C)CC[C@H](O)C(C)(C)C3CC[C@]12C

Standard InChI:  InChI=1S/C25H40O5/c1-14(26)30-16-12-18-23(4)10-9-19(27)22(2,3)17(23)8-11-24(18,5)25(6)20(28)13-15(29-7)21(16)25/h15-19,21,27H,8-13H2,1-7H3/t15-,16+,17?,18?,19-,21?,23-,24+,25+/m0/s1

Standard InChI Key:  CTERVLHXMOVKJM-OKRFFIPOSA-N

Alternative Forms

1. Parent:

   

   ALA5287489

   ---

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: 420.59

Molecular Weight (Monoisotopic): 420.2876

AlogP: 4.15

#Rotatable Bonds: 2

Polar Surface Area: 72.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.40

CX LogD: 3.40

Aromatic Rings: ┄

Heavy Atoms: 30

QED Weighted: 0.68

Np Likeness Score: 3.00

References

1. Wang M, Li H, Liu W, Cao H, Hu X, Gao X, Xu F, Li Z, Hua H, Li D..  (2020)  Dammarane-type leads panaxadiol and protopanaxadiol for drug discovery: Biological activity and structural modification.,  189  [PMID:32007667] [10.1016/j.ejmech.2020.112087]

Source

Source(1):

• Scientific Literature