4-Trifluoromethoxy-benzenesulfonic acid 4,18-dimethoxy-2-oxa-tricyclo[13.3.1.1(3,7)]icosa-1(19),3,5,7(20),15,17-hexaen-10-yl ester

ID: ALA4549464

Chembl Id: CHEMBL4549464

PubChem CID: 155550621

Max Phase: Preclinical

Molecular Formula: C28H29F3O7S

Molecular Weight: 566.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(=O)(=O)c1ccc(OC(F)(F)F)cc1)CCCC2

Standard InChI:  InChI=1S/C28H29F3O7S/c1-34-24-15-8-19-5-3-4-6-22(10-7-20-9-16-25(35-2)27(18-20)36-26(24)17-19)38-39(32,33)23-13-11-21(12-14-23)37-28(29,30)31/h8-9,11-18,22H,3-7,10H2,1-2H3

Standard InChI Key:  UZUHPQHOVCJWIV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4549464

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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: 566.59

Molecular Weight (Monoisotopic): 566.1586

AlogP: 6.83

#Rotatable Bonds: 6

Polar Surface Area: 80.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.04

CX LogD: 8.04

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.30

Np Likeness Score: 0.46

References

1. Lin H, Bruhn DF, Maddox MM, Singh AP, Lee RE, Sun D..  (2016)  Synthesis and antibacterial evaluation of macrocyclic diarylheptanoid derivatives.,  26  (16): [PMID:27406794] [10.1016/j.bmcl.2016.06.075]

Source

Source(1):

• Scientific Literature