| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA418656
Max Phase: Preclinical
Molecular Formula: C28H46N4O8
Molecular Weight: 566.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C/C(=O)N(O)CCCNC(=O)CC1(O)CC(=O)N(CCCN(O)C(=O)/C=C/CCCCC)C1=O
Standard InChI: InChI=1S/C28H46N4O8/c1-3-5-7-9-11-15-24(34)31(39)19-13-17-29-23(33)21-28(38)22-26(36)30(27(28)37)18-14-20-32(40)25(35)16-12-10-8-6-4-2/h11-12,15-16,38-40H,3-10,13-14,17-22H2,1-2H3,(H,29,33)/b15-11+,16-12+
Standard InChI Key: YIXPVNQFVNFCIS-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: 566.70 | Molecular Weight (Monoisotopic): 566.3316 | AlogP: 2.47 | #Rotatable Bonds: 20 |
| Polar Surface Area: 167.79 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.51 | CX Basic pKa: | CX LogP: 1.72 | CX LogD: 1.69 |
| Aromatic Rings: 0 | Heavy Atoms: 40 | QED Weighted: 0.06 | Np Likeness Score: -0.01 |
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):