Clavatadine A
AlkaPlorer ID: AK058657
Synonym: None
IUPAC Name: 2-[2,4-dibromo-3-[4-(diaminomethylideneamino)butylcarbamoyloxy]-6-hydroxyphenyl]acetic acid
Structure
SMILES: N=C(N)NCCCCN=C(O)OC1=C(Br)C=C(O)C(CC(=O)O)=C1Br
InChI: InChI=1S/C14H18Br2N4O5/c15-8-6-9(21)7(5-10(22)23)11(16)12(8)25-14(24)20-4-2-1-3-19-13(17)18/h6,21H,1-5H2,(H,20,24)(H,22,23)(H4,17,18,19)
InChIKey: XFAYUCCPAGOBFN-UHFFFAOYSA-N
Reference
Clavatadines C−E, Guanidine Alkaloids from the Australian Sponge <i>Suberea clavata</i>
PubChem CID: 24881875
CAS: 1033617-31-0
LOTUS: LTS0165190
COCONUT: CNP0145049
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Suberea clavata | Suberea | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 482.1290000000001
TPSA？: 161.25
MolLogP？: 2.1003700000000003
Number of H-Donors: 6
Number of H-Acceptors: 5
RingCount: 1
Activities Information
| Organism | Target Name | Standard Type | Standard Value | Standard Units | doi |
|---|---|---|---|---|---|
| Homo sapiens | Coagulation factor IX | Inhibition | 5.0 | % | 10.1021/jm800314b |
| Homo sapiens | Coagulation factor XI | IC50 | 1300.0 | nM | 10.1021/jm800314b |