| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA311343
Max Phase: Preclinical
Molecular Formula: C32H36N4O10
Molecular Weight: 636.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1OC(c2cccc(O)c2O)=NC1C(=O)N(CCCCNC(=O)c1cccc(O)c1O)CCCNC(=O)c1cccc(O)c1O
Standard InChI: InChI=1S/C32H36N4O10/c1-18-25(35-31(46-18)21-10-6-13-24(39)28(21)42)32(45)36(17-7-15-34-30(44)20-9-5-12-23(38)27(20)41)16-3-2-14-33-29(43)19-8-4-11-22(37)26(19)40/h4-6,8-13,18,25,37-42H,2-3,7,14-17H2,1H3,(H,33,43)(H,34,44)/t18-,25?/m1/s1
Standard InChI Key: BWPMKVHHFNGYEN-YDONVPIESA-N
Associated Targets(non-human)
Paracoccus denitrificans 29 Activities
Molecule Features
| Natural Product: Yes | 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: 636.66 | Molecular Weight (Monoisotopic): 636.2431 | AlogP: 2.31 | #Rotatable Bonds: 13 |
| Polar Surface Area: 221.48 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.98 | CX Basic pKa: | CX LogP: 4.07 | CX LogD: 3.97 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.10 | Np Likeness Score: -0.20 |
References
| 1. Bergeron RJ, Xin MG, Weimar WR, Smith RE, Wiegand J.. (2001) Significance of asymmetric sites in choosing siderophores as deferration agents., 44 (15): [PMID:11448229] [10.1021/jm010019s] |
Source
Source(1):