ID: ALA1939721
Chembl Id: CHEMBL1939721
PubChem CID: 57390215
Max Phase: Preclinical
Molecular Formula: C33H50N14O8
Molecular Weight: 770.85
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CCCC(=O)NCCCNC(=O)CCCN(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
Standard InChI: InChI=1S/C33H50N14O8/c1-44(12-18-24(50)26(52)32(54-18)46-16-42-22-28(34)38-14-40-30(22)46)10-3-6-20(48)36-8-5-9-37-21(49)7-4-11-45(2)13-19-25(51)27(53)33(55-19)47-17-43-23-29(35)39-15-41-31(23)47/h14-19,24-27,32-33,50-53H,3-13H2,1-2H3,(H,36,48)(H,37,49)(H2,34,38,40)(H2,35,39,41)/t18-,19-,24-,25-,26-,27-,32-,33-/m1/s1
Standard InChI Key: JDIUYWLBPRHBCI-NWLZMPCLSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 770.85 | Molecular Weight (Monoisotopic): 770.3936 | AlogP: -2.88 | #Rotatable Bonds: 18 |
| Polar Surface Area: 303.30 | Molecular Species: BASE | HBA: 20 | HBD: 8 |
| #RO5 Violations: 3 | HBA (Lipinski): 22 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 12.17 | CX Basic pKa: 8.69 | CX LogP: -4.04 | CX LogD: -6.09 |
| Aromatic Rings: 4 | Heavy Atoms: 55 | QED Weighted: 0.05 | Np Likeness Score: 0.00 |
| 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] |
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