ID: ALA506286
Max Phase: Preclinical
Molecular Formula: C34H27Br5N4O8
Molecular Weight: 1019.13
Molecule Type: Small molecule
Associated Items:
Synonyms (2): (E,E)-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-DCRHPOARSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 1019.13 | Molecular Weight (Monoisotopic): 1013.7746 | 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: |
| 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] |
| 2. Zieminska E, Lazarewicz JW, Couladouros EA, Moutsos VI, Pitsinos EN.. (2008) Open-chain half-bastadins mimic the effects of cyclic bastadins on calcium homeostasis in cultured neurons., 18 (21): [PMID:18851910] [10.1016/j.bmcl.2008.09.080] |
| 3. 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] |
| 4. Bedos-Belval F, Rouch A, Vanucci-Bacque C, Baltas M. (2012) Diaryl ether derivatives as anticancer agents a review, 3 (11): [10.1039/C2MD20199B] |
Source(1):
