9,9'-(1,4-phenylene)bis(3,6-diphenyl-3,4,5,6,7,9-hexahydro-1H-xanthene-1,8(2H)-dione)

ID: ALA2234470

Chembl Id: CHEMBL2234470

PubChem CID: 71595497

Max Phase: Preclinical

Molecular Formula: C56H46O6

Molecular Weight: 814.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1CC(c2ccccc2)CC2=C1C(c1ccc(C3C4=C(CC(c5ccccc5)CC4=O)OC4=C3C(=O)CC(c3ccccc3)C4)cc1)C1=C(CC(c3ccccc3)CC1=O)O2

Standard InChI:  InChI=1S/C56H46O6/c57-43-25-39(33-13-5-1-6-14-33)29-47-53(43)51(54-44(58)26-40(30-48(54)61-47)34-15-7-2-8-16-34)37-21-23-38(24-22-37)52-55-45(59)27-41(35-17-9-3-10-18-35)31-49(55)62-50-32-42(28-46(60)56(50)52)36-19-11-4-12-20-36/h1-24,39-42,51-52H,25-32H2

Standard InChI Key:  SFNKXKRMSABZAG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2234470

   9-[4-(1,8-dioxo-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl]-3,6-diphenyl-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

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: 814.98

Molecular Weight (Monoisotopic): 814.3294

AlogP: 11.52

#Rotatable Bonds: 6

Polar Surface Area: 86.74

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 9.16

CX LogD: 9.16

Aromatic Rings: 5

Heavy Atoms: 62

QED Weighted: 0.17

Np Likeness Score: -0.06

References

1. Kaya M, Basar E, Colak F.  (2011)  Synthesis and antimicrobial activity of some bisoctahydroxanthene-1,8-dione derivatives,  20  (8): [10.1007/s00044-010-9459-2]

Source

Source(1):

• Scientific Literature