8-(3,7-dimethyloctyloxy)-3-(1-hydroxy-4-oxocyclohexa-2,5-dienyl)-1H-benzo[f]chromen-1-one

ID: ALA4203414

Chembl Id: CHEMBL4203414

PubChem CID: 76900024

Max Phase: Preclinical

Molecular Formula: C29H32O5

Molecular Weight: 460.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CCCC(C)CCOc1ccc2c(ccc3oc(C4(O)C=CC(=O)C=C4)cc(=O)c32)c1

Standard InChI:  InChI=1S/C29H32O5/c1-19(2)5-4-6-20(3)13-16-33-23-8-9-24-21(17-23)7-10-26-28(24)25(31)18-27(34-26)29(32)14-11-22(30)12-15-29/h7-12,14-15,17-20,32H,4-6,13,16H2,1-3H3

Standard InChI Key:  XIEMCIPHDSUSKL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4203414

   8-(3,7-Dimethyloctoxy)-3-(1-hydroxy-4-oxocyclohexa-2,5-dien-1-yl)benzo[f]chromen-1-one

Molecule Features

Natural Product: No

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: 460.57

Molecular Weight (Monoisotopic): 460.2250

AlogP: 6.06

#Rotatable Bonds: 9

Polar Surface Area: 76.74

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.63

CX Basic pKa: ┄

CX LogP: 6.18

CX LogD: 6.18

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: 1.18

References

1. Xie Y, Dahlin JL, Oakley AJ, Casarotto MG, Board PG, Baell JB..  (2018)  Reviewing Hit Discovery Literature for Difficult Targets: Glutathione Transferase Omega-1 as an Example.,  61  (17): [PMID:29652143] [10.1021/acs.jmedchem.8b00318]

Source

Source(1):

• Scientific Literature