ID: ALA509326

Max Phase: Preclinical

Molecular Formula: C34H24Br4N4Na2O14S2

Molecular Weight: 1098.35

Molecule Type: Small molecule

Representations

Synonyms (1): 15,34-O-Disulfatobastadin 7
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1N/C=C/c2ccc(c(Br)c2)Oc2cc(cc(Br)c2OS(=O)(=O)[O-])CCNC(=O)/C(=N/O)Cc2ccc(c(Br)c2)Oc2cc(cc(Br)c2OS(=O)(=O)[O-])C/C1=N\O.[Na+].[Na+]

Standard InChI:  InChI=1S/C34H26Br4N4O14S2.2Na/c35-21-9-17-1-3-27(21)53-29-15-19(11-23(37)31(29)55-57(47,48)49)6-8-40-33(43)25(41-45)13-18-2-4-28(22(36)10-18)54-30-16-20(12-24(38)32(30)56-58(50,51)52)14-26(42-46)34(44)39-7-5-17;;/h1-5,7,9-12,15-16,45-46H,6,8,13-14H2,(H,39,44)(H,40,43)(H,47,48,49)(H,50,51,52);;/q;2*+1/p-2/b7-5+,41-25+,42-26+;;

Standard InChI Key:  ZLRBWWMXFRWULT-SRZVMMEESA-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: 1098.35

Molecular Weight (Monoisotopic): 1093.7620

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Franklin MA, Penn SG, Lebrilla CB, Lam TH, Pessah IN, Molinski TF..  (1996)  Bastadin 20 and bastadin O-sulfate esters from Ianthella basta: novel modulators of the Ry1R FKBP12 receptor complex.,  59  (12): [PMID:8988595] [10.1021/np960507g]

Source

Source(1):

• Scientific Literature