ID: ALA394381

Max Phase: Preclinical

Molecular Formula: C33H16Br4Na2O14S2

Molecular Weight: 1022.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1c(-c2ccc(O)c(Br)c2)oc2c(Br)cc(/C=C(OS(=O)(=O)[O-])/C(=C/c3cc(Br)c4oc(-c5ccc(O)c(Br)c5)cc4c3)OS(=O)(=O)[O-])cc12.[Na+].[Na+]

Standard InChI:  InChI=1S/C33H18Br4O14S2.2Na/c34-20-11-16(1-3-24(20)38)26-13-18-5-14(7-22(36)30(18)48-26)9-27(50-52(42,43)44)28(51-53(45,46)47)10-15-6-19-29(33(40)41)31(49-32(19)23(37)8-15)17-2-4-25(39)21(35)12-17;;/h1-13,38-39H,(H,40,41)(H,42,43,44)(H,45,46,47);;/q;2*+1/p-2/b27-9-,28-10-;;

Standard InChI Key:  XKIJWXPLHXBRNA-GJMBIJSZSA-L

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 1022.24

Molecular Weight (Monoisotopic): 1017.6871

AlogP:

#Rotatable Bonds:

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Molecular Species:

HBA:

HBD:

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HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

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QED Weighted:

Np Likeness Score:

References

1. Greve H, Meis S, Kassack MU, Kehraus S, Krick A, Wright AD, König GM..  (2007)  New iantherans from the marine sponge Ianthella quadrangulata: novel agonists of the P2Y(11) receptor.,  50  (23): [PMID:17941622] [10.1021/jm070043r]

Source

Source(1):

• Scientific Literature