ID: ALA1939720
Chembl Id: CHEMBL1939720
PubChem CID: 57400689
Max Phase: Preclinical
Molecular Formula: C32H48N14O8
Molecular Weight: 756.83
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(CCCC(=O)NCCNC(=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/C32H48N14O8/c1-43(11-17-23(49)25(51)31(53-17)45-15-41-21-27(33)37-13-39-29(21)45)9-3-5-19(47)35-7-8-36-20(48)6-4-10-44(2)12-18-24(50)26(52)32(54-18)46-16-42-22-28(34)38-14-40-30(22)46/h13-18,23-26,31-32,49-52H,3-12H2,1-2H3,(H,35,47)(H,36,48)(H2,33,37,39)(H2,34,38,40)/t17-,18-,23-,24-,25-,26-,31-,32-/m1/s1
Standard InChI Key: NCZCWDXUOADVJF-FOFFUDTNSA-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: 756.83 | Molecular Weight (Monoisotopic): 756.3780 | AlogP: -3.27 | #Rotatable Bonds: 17 |
| 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: -4.10 | CX LogD: -6.15 |
| Aromatic Rings: 4 | Heavy Atoms: 54 | QED Weighted: 0.05 | Np Likeness Score: 0.01 |
| 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(1):
