| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5203076
Max Phase: Preclinical
Molecular Formula: C26H51N11O7
Molecular Weight: 629.76
Associated Items:
Representations
Canonical SMILES: CON(C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
Standard InChI: InChI=1S/C26H51N11O7/c1-14(2)13-18(34-20(38)16(9-7-11-31-24(27)28)35-26(43)37(5)44-6)21(39)36-19(15(3)4)22(40)33-17(23(41)42)10-8-12-32-25(29)30/h14-19H,7-13H2,1-6H3,(H,33,40)(H,34,38)(H,35,43)(H,36,39)(H,41,42)(H4,27,28,31)(H4,29,30,32)/t16-,17-,18-,19-/m0/s1
Standard InChI Key: GEIFNYQECUEXDQ-VJANTYMQSA-N
Associated Targets(non-human)
lef Anthrax lethal factor (7585 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 629.76 | Molecular Weight (Monoisotopic): 629.3973 | AlogP: -1.67 | #Rotatable Bonds: 20 |
| Polar Surface Area: 289.97 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 11 |
| #RO5 Violations: 2 | HBA (Lipinski): 18 | HBD (Lipinski): 13 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.03 | CX Basic pKa: 11.77 | CX LogP: -3.93 | CX LogD: -5.84 |
| Aromatic Rings: 0 | Heavy Atoms: 44 | QED Weighted: 0.03 | Np Likeness Score: -0.01 |
References
| 1. Hou R, He Y, Yan G, Hou S, Xie Z, Liao C.. (2021) Zinc enzymes in medicinal chemistry., 226 [PMID:34624823] [10.1016/j.ejmech.2021.113877] |
Source
Source(1):