| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4636460
Max Phase: Preclinical
Molecular Formula: C27H34N8O6
Molecular Weight: 566.62
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3coc4ccccc34)C2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C27H34N8O6/c28-18(27(38)39)5-6-33(7-15-8-34(9-15)10-16-12-40-19-4-2-1-3-17(16)19)11-20-22(36)23(37)26(41-20)35-14-32-21-24(29)30-13-31-25(21)35/h1-4,12-15,18,20,22-23,26,36-37H,5-11,28H2,(H,38,39)(H2,29,30,31)/t18-,20+,22+,23+,26+/m0/s1
Standard InChI Key: AMSVGXDFPHGXFJ-LXJLRBNVSA-N
Associated Targets(Human)
WDR5 Tchem MLL1-ASH2L/RbBP5/WDR5/DPY30 (42 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 566.62 | Molecular Weight (Monoisotopic): 566.2601 | AlogP: 0.01 | #Rotatable Bonds: 11 |
| Polar Surface Area: 202.25 | Molecular Species: ZWITTERION | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.75 | CX Basic pKa: 9.19 | CX LogP: -3.18 | CX LogD: -3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.16 | Np Likeness Score: 0.20 |
References
| 1. Chern TR, Liu L, Petrunak E, Stuckey JA, Wang M, Bernard D, Zhou H, Lee S, Dou Y, Wang S.. (2020) Discovery of Potent Small-Molecule Inhibitors of MLL Methyltransferase., 11 (6): [PMID:32551023] [10.1021/acsmedchemlett.0c00229] |
Source
Source(1):