| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266000
Max Phase: Preclinical
Molecular Formula: C30H29N7O2S
Molecular Weight: 551.68
Associated Items:
Representations
Canonical SMILES: COc1cccc(NC(=O)CSc2nnc(C3CCN(c4ncnc5ccccc45)CC3)n2-c2ccccc2)c1
Standard InChI: InChI=1S/C30H29N7O2S/c1-39-24-11-7-8-22(18-24)33-27(38)19-40-30-35-34-28(37(30)23-9-3-2-4-10-23)21-14-16-36(17-15-21)29-25-12-5-6-13-26(25)31-20-32-29/h2-13,18,20-21H,14-17,19H2,1H3,(H,33,38)
Standard InChI Key: CFQCHKMGGFQNEX-UHFFFAOYSA-N
Associated Targets(non-human)
Xanthomonas oryzae pv. oryzae 79 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 551.68 | Molecular Weight (Monoisotopic): 551.2103 | AlogP: 5.33 | #Rotatable Bonds: 8 |
| Polar Surface Area: 98.06 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.29 | CX Basic pKa: 4.75 | CX LogP: 5.08 | CX LogD: 5.08 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.26 | Np Likeness Score: -2.12 |
References
| 1. Aggarwal R, Sumran G.. (2020) An insight on medicinal attributes of 1,2,4-triazoles., 205 [PMID:32771798] [10.1016/j.ejmech.2020.112652] |
Source
Source(1):