| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649846
Max Phase: Preclinical
Molecular Formula: C26H38N8O5
Molecular Weight: 542.64
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CCCNCCCc2ccccc2)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C26H38N8O5/c27-18(26(37)38)9-13-33(12-5-11-29-10-4-8-17-6-2-1-3-7-17)14-19-21(35)22(36)25(39-19)34-16-32-20-23(28)30-15-31-24(20)34/h1-3,6-7,15-16,18-19,21-22,25,29,35-36H,4-5,8-14,27H2,(H,37,38)(H2,28,30,31)/t18-,19+,21+,22+,25+/m0/s1
Standard InChI Key: QTSKXZZDLJLJLM-ZFHKKGHBSA-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: 542.64 | Molecular Weight (Monoisotopic): 542.2965 | AlogP: -0.26 | #Rotatable Bonds: 15 |
| 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: 1.71 | CX Basic pKa: 10.11 | CX LogP: -2.96 | CX LogD: -4.45 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: 0.33 |
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):