Fostularin 3

ID: ALA2332121

Cas Number: 87099-50-1

PubChem CID: 11170714

Max Phase: Preclinical

Molecular Formula: C31H30Br6N4O11

Molecular Weight: 1114.02

Molecule Type: Unknown

Names and Identifiers

Synonyms: Fostularin 3 | (+)-11-epi-Fistularin 3|Fostularin 3|87099-50-1|CHEMBL2332121

Canonical SMILES:  COC1=C(Br)[C@H](O)[C@@]2(C=C1Br)CC(C(=O)NCC(O)c1cc(Br)c(OC[C@H](O)CNC(=O)C3=NO[C@]4(C=C(Br)C(OC)=C(Br)[C@@H]4O)C3)c(Br)c1)=NO2

Standard InChI:  InChI=1S/C31H30Br6N4O11/c1-48-24-16(34)5-30(26(44)21(24)36)7-18(40-51-30)28(46)38-9-13(42)11-50-23-14(32)3-12(4-15(23)33)20(43)10-39-29(47)19-8-31(52-41-19)6-17(35)25(49-2)22(37)27(31)45/h3-6,13,20,26-27,42-45H,7-11H2,1-2H3,(H,38,46)(H,39,47)/t13-,20?,26+,27+,30-,31-/m1/s1

Standard InChI Key:  TURTULDFIIAPTC-LWQYBKJXSA-N

Molfile:  

     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA2332121

   FOSTULARIN 3

Molecule Features

Natural Product: Yes

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1114.02

Molecular Weight (Monoisotopic): 1107.7011

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. Tran TD, Pham NB, Fechner G, Hooper JN, Quinn RJ..  (2013)  Bromotyrosine alkaloids from the Australian marine sponge Pseudoceratina verrucosa.,  76  (4): [PMID:23489291] [10.1021/np300648d]

Source

Source(1):

• Scientific Literature