| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA444296
Max Phase: Preclinical
Molecular Formula: C35H50N2O5
Molecular Weight: 578.79
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): (+)-Buxoxybenzamine
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2[C@@]3(CC4=C[C@@H](O)[C@H](NC(=O)c5ccccc5)C(C)(C)[C@@H]41)O[C@H]3C[C@]1(C)[C@@H]([C@H](C)N(C)C)CC[C@@]21C
Standard InChI: InChI=1S/C35H50N2O5/c1-20(37(7)8)24-14-15-33(5)27-17-26(41-21(2)38)29-23(18-35(27)28(42-35)19-34(24,33)6)16-25(39)30(32(29,3)4)36-31(40)22-12-10-9-11-13-22/h9-13,16,20,24-30,39H,14-15,17-19H2,1-8H3,(H,36,40)/t20-,24+,25+,26-,27-,28-,29-,30-,33-,34+,35+/m0/s1
Standard InChI Key: JMNDJFQMPPGUNI-NSEPDUHCSA-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: 578.79 | Molecular Weight (Monoisotopic): 578.3720 | AlogP: 4.98 | #Rotatable Bonds: 5 |
| Polar Surface Area: 91.40 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.30 | CX LogP: 3.90 | CX LogD: 1.10 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.29 | Np Likeness Score: 2.36 |
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):