Clavatadine B
AlkaPlorer ID: AK088364
Synonym: None
IUPAC Name: [2-(2-amino-2-oxoethyl)-3,5-dibromo-4-hydroxyphenyl] N-[4-(diaminomethylideneamino)butyl]carbamate
Structure
SMILES: N=C(O)CC1=C(Br)C(O)=C(Br)C=C1OC(O)=NCCCCNC(=N)N
InChI: InChI=1S/C14H19Br2N5O4/c15-8-6-9(7(5-10(17)22)11(16)12(8)23)25-14(24)21-4-2-1-3-20-13(18)19/h6,23H,1-5H2,(H2,17,22)(H,21,24)(H4,18,19,20)
InChIKey: AAAZGBHLLCPNHK-UHFFFAOYSA-N
Reference
Clavatadines C−E, Guanidine Alkaloids from the Australian Sponge <i>Suberea clavata</i>
PubChem CID: 24881874
CAS: 1033617-33-2
LOTUS: LTS0234678
COCONUT: CNP0145813
Source
| Species | Genus | Family | Order | Class | Phylum | Kingdom | Domain |
|---|---|---|---|---|---|---|---|
| Suberea clavata | Suberea | Aplysinellidae | Verongiida | Demospongiae | Porifera | Metazoa | Eukaryota |
Properties Information
Molecule Weight: 481.14500000000027
TPSA？: 168.03000000000003
MolLogP？: 2.55104
Number of H-Donors: 7
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 | 27000.0 | nM | 10.1021/jm800314b |