| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA65682
Max Phase: Preclinical
Molecular Formula: C28H48N4O9
Molecular Weight: 584.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C/C(=O)N(O)CCCNC(=O)CC(O)(CC(=O)NCCCN(O)C(=O)/C=C/CCCCC)C(=O)O
Standard InChI: InChI=1S/C28H48N4O9/c1-3-5-7-9-11-15-25(35)31(40)19-13-17-29-23(33)21-28(39,27(37)38)22-24(34)30-18-14-20-32(41)26(36)16-12-10-8-6-4-2/h11-12,15-16,39-41H,3-10,13-14,17-22H2,1-2H3,(H,29,33)(H,30,34)(H,37,38)/b15-11+,16-12+
Standard InChI Key: ZYPXWYPUWAXTQR-JOBJLJCHSA-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: 584.71 | Molecular Weight (Monoisotopic): 584.3421 | AlogP: 2.30 | #Rotatable Bonds: 23 |
| 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: 1.51 | CX LogD: -1.88 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.05 | Np Likeness Score: 0.35 |
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):