| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CRAMBINE A
ID: ALA465408
Max Phase: Preclinical
Molecular Formula: C24H45ClN6O2
Molecular Weight: 448.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCC1N=C(N)N2CCCC2=C1C(=O)OCCCCNC(=N)N.Cl
Standard InChI: InChI=1S/C24H44N6O2.ClH/c1-2-3-4-5-6-7-8-9-10-14-19-21(20-15-13-17-30(20)24(27)29-19)22(31)32-18-12-11-16-28-23(25)26;/h19H,2-18H2,1H3,(H2,27,29)(H4,25,26,28);1H
Standard InChI Key: OOVUADPNSINQNV-UHFFFAOYSA-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 |
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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: 448.66 | Molecular Weight (Monoisotopic): 448.3526 | AlogP: 3.76 | #Rotatable Bonds: 16 |
| Polar Surface Area: 129.82 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 12.00 | CX LogP: 3.98 | CX LogD: -0.71 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.12 | Np Likeness Score: 0.33 |
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):