ID: ALA450681

Max Phase: Preclinical

Molecular Formula: C34H29Br4N4NaO11S

Molecular Weight: 1022.31

Molecule Type: Small molecule

Representations

Synonyms (1): 10-Sulfatobastadin 3
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C(NCCc1ccc(O)c(Br)c1)/C(Cc1cc(Br)c(O)c(-c2cc(C/C(=N\O)C(=O)NCCc3ccc(OS(=O)(=O)[O-])c(Br)c3)cc(Br)c2O)c1)=N/O.[Na+]

Standard InChI:  InChI=1S/C34H30Br4N4O11S.Na/c35-23-11-17(1-3-29(23)43)5-7-39-33(46)27(41-48)15-19-9-21(31(44)25(37)13-19)22-10-20(14-26(38)32(22)45)16-28(42-49)34(47)40-8-6-18-2-4-30(24(36)12-18)53-54(50,51)52;/h1-4,9-14,43-45,48-49H,5-8,15-16H2,(H,39,46)(H,40,47)(H,50,51,52);/q;+1/p-1/b41-27+,42-28+;

Standard InChI Key:  OUJVWDFBMNSRJV-JHRROAEHSA-M

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: 1022.31

Molecular Weight (Monoisotopic): 1017.8365

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