| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA151025
Max Phase: Preclinical
Molecular Formula: C17H22N6O4
Molecular Weight: 374.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)Nc1nc2cc(C(=O)N3CCN(C(=O)N(C)C)CC3)ccc2[nH]1
Standard InChI: InChI=1S/C17H22N6O4/c1-21(2)17(26)23-8-6-22(7-9-23)14(24)11-4-5-12-13(10-11)19-15(18-12)20-16(25)27-3/h4-5,10H,6-9H2,1-3H3,(H2,18,19,20,25)
Standard InChI Key: ZWSBRKFQOCZSRD-UHFFFAOYSA-N
Associated Targets(non-human)
Acanthocheilonema viteae 418 Activities
Molecule Features
| 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 |
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: 374.40 | Molecular Weight (Monoisotopic): 374.1703 | AlogP: 1.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 110.87 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.21 | CX Basic pKa: 3.46 | CX LogP: 0.29 | CX LogD: 0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.82 | Np Likeness Score: -1.56 |
References
| 1. Ram S, Wise DS, Wotring LL, McCall JW, Townsend LB.. (1992) Synthesis and biological activity of certain alkyl 5-(alkoxycarbonyl)-1H-benzimidazole-2-carbamates and related derivatives: a new class of potential antineoplastic and antifilarial agents., 35 (3): [PMID:1738146] [10.1021/jm00081a016] |
Source
Source(1):