| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1939715
Max Phase: Preclinical
Molecular Formula: C42H61F3I2N16O10
Molecular Weight: 893.02
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[N+](C)(CC[C@H](N)C(=O)NCc1ccc(CNC(=O)[C@@H](N)CC[N+](C)(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.[I-].[I-]
Standard InChI: InChI=1S/C40H58N16O8.C2HF3O2.2HI/c1-55(2,15-25-29(57)31(59)39(63-25)53-19-51-27-33(43)47-17-49-35(27)53)11-9-23(41)37(61)45-13-21-5-7-22(8-6-21)14-46-38(62)24(42)10-12-56(3,4)16-26-30(58)32(60)40(64-26)54-20-52-28-34(44)48-18-50-36(28)54;3-2(4,5)1(6)7;;/h5-8,17-20,23-26,29-32,39-40,57-60H,9-16,41-42H2,1-4H3,(H4-2,43,44,45,46,47,48,49,50,61,62);(H,6,7);2*1H/t23-,24-,25+,26+,29+,30+,31+,32+,39+,40+;;;/m0.../s1
Standard InChI Key: RXOYCKDWQSTVOC-GYKUFOSKSA-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: 893.02 | Molecular Weight (Monoisotopic): 892.4769 | AlogP: -3.41 | #Rotatable Bonds: 18 |
| Polar Surface Area: 348.86 | Molecular Species: BASE | HBA: 20 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 24 | HBD (Lipinski): 14 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.11 | CX Basic pKa: 8.55 | CX LogP: -12.87 | CX LogD: -14.68 |
| Aromatic Rings: 5 | Heavy Atoms: 64 | QED Weighted: 0.04 | Np Likeness Score: 0.21 |
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):