| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA293172
Max Phase: Preclinical
Molecular Formula: C32H56N4O9
Molecular Weight: 640.82
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)OC(C)(C)C
Standard InChI: InChI=1S/C32H56N4O9/c1-6-8-10-12-14-18-28(39)35(43)22-16-20-33-26(37)24-32(42,30(41)45-31(3,4)5)25-27(38)34-21-17-23-36(44)29(40)19-15-13-11-9-7-2/h14-15,18-19,42-44H,6-13,16-17,20-25H2,1-5H3,(H,33,37)(H,34,38)/b18-14+,19-15+
Standard InChI Key: XPQACTZLMOTDSL-JSAVKQRWSA-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: 640.82 | Molecular Weight (Monoisotopic): 640.4047 | AlogP: 3.56 | #Rotatable Bonds: 23 |
| 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: 8.51 | CX Basic pKa: | CX LogP: 2.71 | CX LogD: 2.68 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.04 | Np Likeness Score: 0.21 |
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):