Acetic 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: ALA4539386

Chembl Id: CHEMBL4539386

PubChem CID: 155549672

Max Phase: Preclinical

Molecular Formula: C23H28O5

Molecular Weight: 384.47

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H28O5/c1-16(24)27-19-7-5-4-6-17-9-12-20(25-2)22(14-17)28-23-15-18(8-11-19)10-13-21(23)26-3/h9-10,12-15,19H,4-8,11H2,1-3H3

Standard InChI Key:  OMVVWRFVQCZMDS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4539386

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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: 384.47

Molecular Weight (Monoisotopic): 384.1937

AlogP: 5.09

#Rotatable Bonds: 3

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.00

CX LogD: 5.00

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.69

Np Likeness Score: 1.34

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