Cadiolide J

ID: ALA4635824

Chembl Id: CHEMBL4635824

PubChem CID: 102313457

Max Phase: Preclinical

Molecular Formula: C26H17Br5O6

Molecular Weight: 824.94

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=C2\OC(=O)C([C@@H](O)c3cc(Br)c(OC)c(Br)c3)=C2c2cc(Br)c(O)c(Br)c2)cc1Br

Standard InChI:  InChI=1S/C26H17Br5O6/c1-35-19-4-3-11(5-14(19)27)6-20-21(12-7-15(28)24(33)16(29)8-12)22(26(34)37-20)23(32)13-9-17(30)25(36-2)18(31)10-13/h3-10,23,32-33H,1-2H3/b20-6-/t23-/m0/s1

Standard InChI Key:  ANVFNNNDDSHEGE-JNONIEOKSA-N

Alternative Forms

1. Parent:

   

   ALA4635824

   (5Z)-5-[(3-bromo-4-methoxyphenyl)methylidene]-4-(3,5-dibromo-4-hydroxyphenyl)-3-[(S)-(3,5-dibromo-4-methoxyphenyl)-hydroxymethyl]furan-2-one

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: 824.94

Molecular Weight (Monoisotopic): 819.6942

AlogP: 8.31

#Rotatable Bonds: 6

Polar Surface Area: 85.22

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.38

CX Basic pKa: ┄

CX LogP: 8.00

CX LogD: 6.98

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.24

Np Likeness Score: 0.78

References

1. Bae J, Cho E, Park JS, Won TH, Seo SY, Oh DC, Oh KB, Shin J..  (2020)  Isocadiolides A-H: Polybrominated Aromatics from a Synoicum sp. Ascidian.,  83  (2): [PMID:31967465] [10.1021/acs.jnatprod.9b00968]

Source

Source(1):

• Scientific Literature