3-Phenyl-propionic 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: ALA4522995

PubChem CID: 155543854

Max Phase: Preclinical

Molecular Formula: C30H34O5

Molecular Weight: 474.60

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2cc1Oc1cc(ccc1OC)CCC(OC(=O)CCc1ccccc1)CCCC2

Standard InChI:  InChI=1S/C30H34O5/c1-32-26-17-13-23-10-6-7-11-25(34-30(31)19-15-22-8-4-3-5-9-22)16-12-24-14-18-27(33-2)29(21-24)35-28(26)20-23/h3-5,8-9,13-14,17-18,20-21,25H,6-7,10-12,15-16,19H2,1-2H3

Standard InChI Key:  WNASINQOVIICAU-UHFFFAOYSA-N

Molfile:  

 
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    7.7688  -18.9745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8  5  1  0
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 34 35  2  0
 35 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4522995

   ---

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: 474.60

Molecular Weight (Monoisotopic): 474.2406

AlogP: 6.70

#Rotatable Bonds: 6

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 7.28

CX LogD: 7.28

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: 0.91

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