ID: ALA508830

Max Phase: Preclinical

Molecular Formula: C34H27Br5N4O8

Molecular Weight: 1019.13

Molecule Type: Small molecule

Representations

Synonyms (2): (E,Z)Bastadin-19 | Bastadin-19
Synonyms from Alternative Forms(2):

Canonical SMILES:  O=C1NCCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCNC(=O)/C(=N/O)Cc2cc(Br)c(O)c(c2)Oc2c(Br)cc(cc2Br)C/C1=N/O

Standard InChI:  InChI=1S/C34H27Br5N4O8/c35-20-7-16-1-2-27(20)50-28-14-17(8-21(36)30(28)44)4-6-41-34(47)26(43-49)13-19-9-22(37)31(45)29(15-19)51-32-23(38)10-18(11-24(32)39)12-25(42-48)33(46)40-5-3-16/h1-2,7-11,14-15,44-45,48-49H,3-6,12-13H2,(H,40,46)(H,41,47)/b42-25-,43-26+

Standard InChI Key:  AHBBQQLIUBAPCY-HQTCRMEMSA-N

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: 1019.13

Molecular Weight (Monoisotopic): 1013.7746

AlogP:

#Rotatable Bonds:

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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:

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QED Weighted:

Np Likeness Score:

References

1. Masuno MN, Molinski TF..  (2003)  Cationic reduction of bastadin-4 to bastadin-5. Preparation of 5-[2h]-bastadin-5 by site-specific isotopic labeling.,  66  (1): [PMID:12542356] [10.1021/np020382h]

2. Calcul L, Inman WD, Morris AA, Tenney K, Ratnam J, McKerrow JH, Valeriote FA, Crews P..  (2010)  Additional insights on the bastadins: isolation of analogues from the sponge Ianthella cf. reticulata and exploration of the oxime configurations.,  73  (3): [PMID:20102170] [10.1021/np9005986]

Source

Source(1):

• Scientific Literature