| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
BUXAMINE F
ID: ALA491333
Max Phase: Preclinical
Molecular Formula: C26H44N2
Molecular Weight: 384.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]([C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4C(=CC3=CC[C@]12C)CC[C@H](N)C4(C)C)N(C)C
Standard InChI: InChI=1S/C26H44N2/c1-17(28(6)7)20-13-15-26(5)22-10-9-21-18(8-11-23(27)24(21,2)3)16-19(22)12-14-25(20,26)4/h12,16-17,20-23H,8-11,13-15,27H2,1-7H3/t17-,20+,21+,22+,23-,25+,26-/m0/s1
Standard InChI Key: JLRWQHLWCXUJEL-XSWJKVCQSA-N
Associated Targets(non-human)
Lemna minor 73 Activities
Molecule Features
| Natural Product: Yes | 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: 384.65 | Molecular Weight (Monoisotopic): 384.3504 | AlogP: 5.79 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.26 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.54 | CX LogP: 4.76 | CX LogD: -0.63 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: 2.78 |
References
| 1. Atta-ur-Rahman Au, Ata A, Naz S, Choudhary MI, Sener B, Turkoz S.. (1999) New steroidal alkaloids from the roots of buxus sempervirens, 62 (5): [PMID:10346940] [10.1021/np980285h] |
Source
Source(1):