| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA63221
Max Phase: Preclinical
Molecular Formula: C32H40N4O9
Molecular Weight: 624.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC(O)(CC(=O)NCCCCN(O)C(=O)/C=C/c1ccccc1)C(=O)O)NCCCCN(O)C(=O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C32H40N4O9/c37-27(33-19-7-9-21-35(44)29(39)17-15-25-11-3-1-4-12-25)23-32(43,31(41)42)24-28(38)34-20-8-10-22-36(45)30(40)18-16-26-13-5-2-6-14-26/h1-6,11-18,43-45H,7-10,19-24H2,(H,33,37)(H,34,38)(H,41,42)/b17-15+,18-16+
Standard InChI Key: XHYPIYRXLIHWDF-YTEMWHBBSA-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: 624.69 | Molecular Weight (Monoisotopic): 624.2795 | AlogP: 2.24 | #Rotatable Bonds: 19 |
| 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: 3.86 | CX Basic pKa: | CX LogP: 1.42 | CX LogD: -1.85 |
| Aromatic Rings: 2 | Heavy Atoms: 45 | QED Weighted: 0.06 | Np Likeness Score: 0.08 |
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):