| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641985
Max Phase: Preclinical
Molecular Formula: C28H40N8O5
Molecular Weight: 568.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)C2CC(CNCCCc3ccccc3)C2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C28H40N8O5/c29-20(28(39)40)8-10-35(19-11-18(12-19)13-31-9-4-7-17-5-2-1-3-6-17)14-21-23(37)24(38)27(41-21)36-16-34-22-25(30)32-15-33-26(22)36/h1-3,5-6,15-16,18-21,23-24,27,31,37-38H,4,7-14,29H2,(H,39,40)(H2,30,32,33)/t18?,19?,20-,21+,23+,24+,27+/m0/s1
Standard InChI Key: JZOSRTPOYRYTRA-ABOLPCRDSA-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: 568.68 | Molecular Weight (Monoisotopic): 568.3122 | AlogP: 0.13 | #Rotatable Bonds: 14 |
| Polar Surface Area: 197.90 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.53 | CX Basic pKa: 10.56 | CX LogP: -2.43 | CX LogD: -4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.14 | Np Likeness Score: 0.41 |
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):