| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CRAMBINE B
ID: ALA465409
Max Phase: Preclinical
Molecular Formula: C25H49ClN6O3
Molecular Weight: 480.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCC[C@@H]1N=C(N)N[C@]2(CCCO2)[C@@H]1C(=O)OCCCCCNC(=N)N.Cl
Standard InChI: InChI=1S/C25H48N6O3.ClH/c1-2-3-4-5-6-7-8-9-11-15-20-21(25(16-14-19-34-25)31-24(28)30-20)22(32)33-18-13-10-12-17-29-23(26)27;/h20-21H,2-19H2,1H3,(H4,26,27,29)(H3,28,30,31);1H/t20-,21-,25-;/m0./s1
Standard InChI Key: ROZKZKCDIGFDNY-ORVADNOMSA-N
Associated Targets(non-human)
Ephydatia fluviatilis 4 Activities
Poecilia reticulata 17 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 480.70 | Molecular Weight (Monoisotopic): 480.3788 | AlogP: 3.51 | #Rotatable Bonds: 17 |
| Polar Surface Area: 147.84 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.12 | CX LogP: 4.43 | CX LogD: -0.37 |
| Aromatic Rings: 0 | Heavy Atoms: 34 | QED Weighted: 0.09 | Np Likeness Score: 0.95 |
References
| 1. Berlinck RG, Braekman JC, Daloze D, Bruno I, Riccio R, Ferri S, Spampinato S, Speroni E.. (1993) Polycyclic guanidine alkaloids from the marine sponge Crambe crambe and Ca++ channel blocker activity of crambescidin 816., 56 (7): [PMID:8377012] [10.1021/np50097a004] |
Source
Source(1):