| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA62318
Max Phase: Preclinical
Molecular Formula: C34H44N4O9
Molecular Weight: 652.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)C(O)(CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1)CC(=O)NCCCN(O)C(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C34H44N4O9/c1-33(2,3)47-32(43)34(44,24-28(39)35-20-10-22-37(45)30(41)18-16-26-12-6-4-7-13-26)25-29(40)36-21-11-23-38(46)31(42)19-17-27-14-8-5-9-15-27/h4-9,12-19,44-46H,10-11,20-25H2,1-3H3,(H,35,39)(H,36,40)/b18-16+,19-17+
Standard InChI Key: UFSNZTAMGVMYIX-YWNVXTCZSA-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: 652.75 | Molecular Weight (Monoisotopic): 652.3108 | AlogP: 2.71 | #Rotatable Bonds: 17 |
| Polar Surface Area: 185.81 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.47 | CX Basic pKa: | CX LogP: 1.59 | CX LogD: 1.55 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.06 | Np Likeness Score: -0.04 |
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):