| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA303540
Max Phase: Preclinical
Molecular Formula: C30H36N4O9
Molecular Weight: 596.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(O)(CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)O)NCCCN(O)C(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C30H36N4O9/c35-25(31-17-7-19-33(42)27(37)15-13-23-9-3-1-4-10-23)21-30(41,29(39)40)22-26(36)32-18-8-20-34(43)28(38)16-14-24-11-5-2-6-12-24/h1-6,9-16,41-43H,7-8,17-22H2,(H,31,35)(H,32,36)(H,39,40)/b15-13+,16-14+
Standard InChI Key: WBCMWVHMHSBDKL-WXUKJITCSA-N
Associated Targets(non-human)
Mycobacterium avium subsp. paratuberculosis 238 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: 596.64 | Molecular Weight (Monoisotopic): 596.2482 | AlogP: 1.46 | #Rotatable Bonds: 17 |
| Polar Surface Area: 196.81 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.55 | CX Basic pKa: | CX LogP: 0.39 | CX LogD: -3.01 |
| Aromatic Rings: 2 | Heavy Atoms: 43 | QED Weighted: 0.07 | Np Likeness Score: 0.07 |
References
| 1. Guo H, Naser SA, Ghobrial G, Phanstiel O.. (2002) Synthesis and biological evaluation of new citrate-based siderophores as potential probes for the mechanism of iron uptake in mycobacteria., 45 (10): [PMID:11985473] [10.1021/jm0104522] |
Source
Source(1):