1,3,8-trichloro-6-methyldibenzo[b,d]furan

ID: ALA4580482

Chembl Id: CHEMBL4580482

Cas Number: 118174-38-2

PubChem CID: 114900

Max Phase: Preclinical

Molecular Formula: C13H7Cl3O

Molecular Weight: 285.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(Cl)cc2c1oc1cc(Cl)cc(Cl)c12

Standard InChI:  InChI=1S/C13H7Cl3O/c1-6-2-7(14)3-9-12-10(16)4-8(15)5-11(12)17-13(6)9/h2-5H,1H3

Standard InChI Key:  RPMARRQIRRJWEZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4580482

   6-Methyl-1,3,8-trichlorodibenzofuran

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 285.56

Molecular Weight (Monoisotopic): 283.9562

AlogP: 5.85

#Rotatable Bonds: ┄

Polar Surface Area: 13.14

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 3

Heavy Atoms: 17

QED Weighted: 0.50

Np Likeness Score: -0.40

References

1. Dolciami D, Ballarotto M, Gargaro M, López-Cara LC, Fallarino F, Macchiarulo A..  (2020)  Targeting Aryl hydrocarbon receptor for next-generation immunotherapies: Selective modulators (SAhRMs) versus rapidly metabolized ligands (RMAhRLs).,  185  [PMID:31727470] [10.1016/j.ejmech.2019.111842]

2. Lin L, Dai Y, Xia Y..  (2022)  An overview of aryl hydrocarbon receptor ligands in the Last two decades (2002-2022): A medicinal chemistry perspective.,  244  [PMID:36274276] [10.1016/j.ejmech.2022.114845]

Source

Source(1):

• Scientific Literature