Methanesulfonic 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: ALA4570020

Chembl Id: CHEMBL4570020

PubChem CID: 155562375

Max Phase: Preclinical

Molecular Formula: C22H28O6S

Molecular Weight: 420.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1cc(ccc1OC)CCC(OS(C)(=O)=O)CCCC2

Standard InChI:  InChI=1S/C22H28O6S/c1-25-19-12-9-16-6-4-5-7-18(28-29(3,23)24)11-8-17-10-13-20(26-2)22(15-17)27-21(19)14-16/h9-10,12-15,18H,4-8,11H2,1-3H3

Standard InChI Key:  QDLWDJVXFDIWEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4570020

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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: 420.53

Molecular Weight (Monoisotopic): 420.1607

AlogP: 4.50

#Rotatable Bonds: 4

Polar Surface Area: 71.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.68

Np Likeness Score: 1.08

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