| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649421
Max Phase: Preclinical
Molecular Formula: C25H34N8O5
Molecular Weight: 526.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3ccccc3)C2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C25H34N8O5/c26-17(25(36)37)6-7-31(9-16-10-32(11-16)8-15-4-2-1-3-5-15)12-18-20(34)21(35)24(38-18)33-14-30-19-22(27)28-13-29-23(19)33/h1-5,13-14,16-18,20-21,24,34-35H,6-12,26H2,(H,36,37)(H2,27,28,29)/t17-,18+,20+,21+,24+/m0/s1
Standard InChI Key: RSWJWQUYPRQBFS-XCPBYIKRSA-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: 526.60 | Molecular Weight (Monoisotopic): 526.2652 | AlogP: -0.74 | #Rotatable Bonds: 11 |
| Polar Surface Area: 189.11 | Molecular Species: ZWITTERION | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.75 | CX Basic pKa: 9.19 | CX LogP: -3.35 | CX LogD: -3.91 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.21 | Np Likeness Score: 0.16 |
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):