ID: ALA2252928
Max Phase: Preclinical
Molecular Formula: C28H35N3O6
Molecular Weight: 509.60
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN1C(=O)[C@]23C[C@H]4C(C)(C)[C@@]5(C[C@@]41C[N+]2([O-])CC[C@@]3(C)O)C(=O)Nc1c5ccc2c1OC=CC(C)(C)O2
Standard InChI: InChI=1S/C28H35N3O6/c1-23(2)10-12-36-20-17(37-23)8-7-16-19(20)29-21(32)27(16)14-26-15-31(35)11-9-25(5,34)28(31,22(33)30(26)6)13-18(26)24(27,3)4/h7-8,10,12,18,34H,9,11,13-15H2,1-6H3,(H,29,32)/t18-,25+,26+,27+,28-,31?/m0/s1
Standard InChI Key: IFVZXHLMGGKUOX-APYVQCPJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 509.60 | Molecular Weight (Monoisotopic): 509.2526 | AlogP: 2.81 | #Rotatable Bonds: 0 |
| Polar Surface Area: 111.16 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.55 | CX Basic pKa: 1.91 | CX LogP: 0.48 | CX LogD: 0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 37 | QED Weighted: 0.41 | Np Likeness Score: 1.79 |
| 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):
