ID: ALA1933119
Chembl Id: CHEMBL1933119
PubChem CID: 56648139
Max Phase: Preclinical
Molecular Formula: C22H29IN6O5S
Molecular Weight: 489.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OCc1ccccc1.[I-]
Standard InChI: InChI=1S/C22H28N6O5S.HI/c1-34(8-7-14(23)22(30)31)10-15-18(32-9-13-5-3-2-4-6-13)17(29)21(33-15)28-12-27-16-19(24)25-11-26-20(16)28;/h2-6,11-12,14-15,17-18,21,29H,7-10,23H2,1H3,(H2-,24,25,26,30,31);1H/t14-,15+,17+,18+,21+,34?;/m0./s1
Standard InChI Key: MEQQEOIUJJMVAD-LXPLAMTJSA-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: 489.58 | Molecular Weight (Monoisotopic): 489.1915 | AlogP: 0.30 | #Rotatable Bonds: 10 |
| Polar Surface Area: 171.63 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.61 | CX Basic pKa: 9.41 | CX LogP: -2.95 | CX LogD: -2.96 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.29 | Np Likeness Score: 0.81 |
| 1. Li J, Wei H, Zhou MM.. (2011) Structure-guided design of a methyl donor cofactor that controls a viral histone H3 lysine 27 methyltransferase activity., 54 (21): [PMID:21958314] [10.1021/jm201000j] |
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