Cadiolide N

ID: ALA4639243

Chembl Id: CHEMBL4639243

PubChem CID: 156013318

Max Phase: Preclinical

Molecular Formula: C26H19Br5O7

Molecular Weight: 842.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@@]2(O)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/C26H19Br5O7/c1-36-19-4-3-11(5-14(19)27)10-26(35)21(12-6-15(28)23(33)16(29)7-12)20(25(34)38-26)22(32)13-8-17(30)24(37-2)18(31)9-13/h3-9,22,32-33,35H,10H2,1-2H3/t22-,26+/m0/s1

Standard InChI Key:  KTPNFJXQSIEHSP-BKMJKUGQSA-N

Alternative Forms

1. Parent:

   

   ALA4639243

   ---

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: 842.95

Molecular Weight (Monoisotopic): 837.7048

AlogP: 7.20

#Rotatable Bonds: 7

Polar Surface Area: 105.45

Molecular Species: ACID

HBA: 7

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.41

CX Basic pKa: ┄

CX LogP: 7.83

CX LogD: 6.83

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.22

Np Likeness Score: 0.83

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