| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1933120
Max Phase: Preclinical
Molecular Formula: C29H35IN6O5S
Molecular Weight: 579.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[S+](CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.[I-]
Standard InChI: InChI=1S/C29H34N6O5S.HI/c1-41(13-12-21(30)29(36)37)16-22-24(38-14-19-8-4-2-5-9-19)25(39-15-20-10-6-3-7-11-20)28(40-22)35-18-34-23-26(31)32-17-33-27(23)35;/h2-11,17-18,21-22,24-25,28H,12-16,30H2,1H3,(H2-,31,32,33,36,37);1H/t21-,22+,24+,25+,28+,41?;/m0./s1
Standard InChI Key: QKAPBDIIHUNFJR-RJVWTHOMSA-N
Associated Targets(non-human)
A612L Histone H3K27 methylase (21 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: 579.70 | Molecular Weight (Monoisotopic): 579.2384 | AlogP: 2.53 | #Rotatable Bonds: 13 |
| Polar Surface Area: 160.63 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.61 | CX Basic pKa: 9.41 | CX LogP: -0.58 | CX LogD: -0.59 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.20 | Np Likeness Score: 0.55 |
References
| 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] |
Source
Source(1):