ID: ALA2252930
Max Phase: Preclinical
Molecular Formula: C27H33N3O4
Molecular Weight: 463.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)[C@@]23CCCN2C[C@@]12C[C@@]1(C(=O)Nc4c1ccc1c4OC=CC(C)(C)O1)C(C)(C)[C@@H]2C3
Standard InChI: InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-21(31)27(16)14-26-15-30-11-6-9-25(30,22(32)29(26)5)13-18(26)24(27,3)4/h7-8,10,12,18H,6,9,11,13-15H2,1-5H3,(H,28,31)/t18-,25-,26+,27+/m0/s1
Standard InChI Key: JPDNNPOSGMWCHG-NNSXXJBVSA-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: 463.58 | Molecular Weight (Monoisotopic): 463.2471 | AlogP: 3.44 | #Rotatable Bonds: 0 |
| Polar Surface Area: 71.11 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 8.37 | CX LogP: 2.47 | CX LogD: 1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.64 | Np Likeness Score: 1.81 |
| 1. López-Gresa MP, González MC, Ciavatta L, Ayala I, Moya P, Primo J.. (2006) Insecticidal activity of Paraherquamides, including paraherquamide H and paraherquamide I, two new alkaloids isolated from Penicillium cluniae., 54 (8): [PMID:16608209] [10.1021/jf0530998] |
Source(1):
