ID: ALA470770
Max Phase: Preclinical
Molecular Formula: C22H27NO4
Molecular Weight: 369.46
Molecule Type: Small molecule
Associated Items:
Synonyms (1): erythrococcamide C
Synonyms from Alternative Forms(1):
Canonical SMILES: COc1c2c(cc3ccoc13)CCC(C/C=C/C=C/C(=O)NCC(C)C)O2
Standard InChI: InChI=1S/C22H27NO4/c1-15(2)14-23-19(24)8-6-4-5-7-18-10-9-16-13-17-11-12-26-20(17)22(25-3)21(16)27-18/h4-6,8,11-13,15,18H,7,9-10,14H2,1-3H3,(H,23,24)/b5-4+,8-6+
Standard InChI Key: QXUGXSMOZSERHH-DVBIZMGNSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 369.46 | Molecular Weight (Monoisotopic): 369.1940 | AlogP: 4.41 | #Rotatable Bonds: 7 |
| Polar Surface Area: 60.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.58 | Np Likeness Score: 1.54 |
| 1. Latif Z, Hartley TG, Rice MJ, Waigh RD, Waterman PG.. (1998) Novel and insecticidal isobutylamides from dinosperma erythrococca, 61 (5): [PMID:9599259] [10.1021/np9705569] |
Source(1):
