ID: ALA465400

Max Phase: Preclinical

Molecular Formula: C34H27Br4N4NaO11S

Molecular Weight: 1020.30

Molecule Type: Small molecule

Representations

Synonyms (1): 34-Sulfatobastadin 13
Synonyms from Alternative Forms(1):

Canonical SMILES:  O=C1NCCc2ccc(c(Br)c2)Oc2cc(ccc2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(OS(=O)(=O)[O-])c(c2)Oc2c(Br)cc(cc2Br)C/C1=N\O.[Na+]

Standard InChI:  InChI=1S/C34H28Br4N4O11S.Na/c35-21-9-17-2-4-28(21)51-29-15-18(1-3-27(29)43)6-8-40-34(45)26(42-47)14-20-12-24(38)32(53-54(48,49)50)30(16-20)52-31-22(36)10-19(11-23(31)37)13-25(41-46)33(44)39-7-5-17;/h1-4,9-12,15-16,43,46-47H,5-8,13-14H2,(H,39,44)(H,40,45)(H,48,49,50);/q;+1/p-1/b41-25+,42-26+;

Standard InChI Key:  CJHYNEZGMLQMEZ-ZJYWHABFSA-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: 1020.30

Molecular Weight (Monoisotopic): 1015.8209

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. Gulavita NK, Wright AE, McCarthy PJ, Pomponi SA, Kelly-Borges M, Chin M, Sills MA..  (1993)  Isolation and structure elucidation of 34-sulfatobastadin 13, an inhibitor of the endothelin A receptor, from a marine sponge of the genus Ianthella.,  56  (9): [PMID:8254355] [10.1021/np50099a026]

Source

Source(1):

• Scientific Literature