ID: ALA501137
Max Phase: Preclinical
Molecular Formula: C35H52N2O4
Molecular Weight: 564.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1C[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)N(C)C)CC[C@@]23C)CC2=C[C@@H](O)[C@H](NC(=O)c3ccccc3)C(C)(C)[C@@H]21
Standard InChI: InChI=1S/C35H52N2O4/c1-21(37(7)8)26-15-17-35(6)27-20-29(41-22(2)38)30-25(18-24(27)14-16-34(26,35)5)19-28(39)31(33(30,3)4)36-32(40)23-12-10-9-11-13-23/h9-13,19,21,24,26-31,39H,14-18,20H2,1-8H3,(H,36,40)/t21-,24+,26+,27+,28+,29-,30-,31-,34+,35-/m0/s1
Standard InChI Key: DMWFVSJPHMUFEL-NYTMBKBPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 564.81 | Molecular Weight (Monoisotopic): 564.3927 | AlogP: 5.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 78.87 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 10.30 | CX LogP: 5.05 | CX LogD: 2.25 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.35 | Np Likeness Score: 2.07 |
| 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(1):
