| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1939727
Max Phase: Preclinical
Molecular Formula: C35H56I2N14O8
Molecular Weight: 800.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(CCCC(=O)NCCCNC(=O)CCC[N+](C)(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[I-].[I-]
Standard InChI: InChI=1S/C35H54N14O8.2HI/c1-48(2,14-20-26(52)28(54)34(56-20)46-18-44-24-30(36)40-16-42-32(24)46)12-5-8-22(50)38-10-7-11-39-23(51)9-6-13-49(3,4)15-21-27(53)29(55)35(57-21)47-19-45-25-31(37)41-17-43-33(25)47;;/h16-21,26-29,34-35,52-55H,5-15H2,1-4H3,(H4-2,36,37,38,39,40,41,42,43,50,51);2*1H/t20-,21-,26-,27-,28-,29-,34-,35-;;/m1../s1
Standard InChI Key: IVSFOCIXXIYRKQ-CLYRIGIUSA-N
Associated Targets(non-human)
metJ Met repressor (40 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: 800.92 | Molecular Weight (Monoisotopic): 800.4395 | AlogP: -2.60 | #Rotatable Bonds: 18 |
| Polar Surface Area: 296.82 | Molecular Species: NEUTRAL | HBA: 18 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 5.22 | CX LogP: -12.36 | CX LogD: -12.36 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.04 | Np Likeness Score: 0.26 |
References
| 1. Joce C, White R, Stockley PG, Warriner S, Turnbull WB, Nelson A.. (2012) Design, synthesis and in vitro evaluation of novel bivalent S-adenosylmethionine analogues., 22 (1): [PMID:22137339] [10.1016/j.bmcl.2011.11.017] |
Source
Source(1):