SID24806791

ID: ALA1562566

Chembl Id: CHEMBL1562566

PubChem CID: 3148349

Max Phase: Preclinical

Molecular Formula: C25H36O6

Molecular Weight: 432.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC1CC2(C)C(C(C)=O)CCC2C2CCC3CC4(CC(=O)C3(C)C12)OCCO4

Standard InChI:  InChI=1S/C25H36O6/c1-14(26)18-7-8-19-17-6-5-16-11-25(29-9-10-30-25)13-21(28)24(16,4)22(17)20(31-15(2)27)12-23(18,19)3/h16-20,22H,5-13H2,1-4H3

Standard InChI Key:  RUQBPCMPFRJFIH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1562566

   (17'-acetyl-10',13'-dimethyl-1'-oxospiro[1,3-dioxolane-2,3'-4,5,6,7,8,9,11,12,14,15,16,17-dodecahydro-2H-cyclopenta[a]phenanthrene]-11'-yl) acetate

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 432.56

Molecular Weight (Monoisotopic): 432.2512

AlogP: 3.70

#Rotatable Bonds: 2

Polar Surface Area: 78.90

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: ┄

Heavy Atoms: 31

QED Weighted: 0.62

Np Likeness Score: 1.93

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays