Ganaxoloone

ID: ALA161915

Chembl Id: CHEMBL161915

Max Phase: Preclinical

Molecular Formula: C22H36O2

Molecular Weight: 332.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)[C@H]1CCC2C3CC[C@H]4C[C@](C)(O)CC[C@]4(C)C3CC[C@@]21C

Standard InChI:  InChI=1S/C22H36O2/c1-14(23)17-7-8-18-16-6-5-15-13-20(2,24)11-12-21(15,3)19(16)9-10-22(17,18)4/h15-19,24H,5-13H2,1-4H3/t15-,16?,17+,18?,19?,20+,21-,22+/m0/s1

Standard InChI Key:  PGTVWKLGGCQMBR-XYZZJYPZSA-N

Alternative Forms

1. Parent:

   

   ALA161915

   ---

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: 332.53

Molecular Weight (Monoisotopic): 332.2715

AlogP: 4.99

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.27

CX LogD: 4.27

Aromatic Rings: 0

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: 2.19

References

1. Sun S, Fu J..  (2018)  Methyl-containing pharmaceuticals: Methylation in drug design.,  28  (20.0): [PMID:30243589] [10.1016/j.bmcl.2018.09.016]

Source

Source(1):

• Scientific Literature