| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4635991
Max Phase: Preclinical
Molecular Formula: C25H33ClN8O5
Molecular Weight: 561.04
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3ccccc3Cl)C2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C25H33ClN8O5/c26-16-4-2-1-3-15(16)10-33-8-14(9-33)7-32(6-5-17(27)25(37)38)11-18-20(35)21(36)24(39-18)34-13-31-19-22(28)29-12-30-23(19)34/h1-4,12-14,17-18,20-21,24,35-36H,5-11,27H2,(H,37,38)(H2,28,29,30)/t17-,18+,20+,21+,24+/m0/s1
Standard InChI Key: UWACKSCSSLOEGH-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: 561.04 | Molecular Weight (Monoisotopic): 560.2262 | AlogP: -0.08 | #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: 1.71 | CX Basic pKa: 9.19 | CX LogP: -2.65 | CX LogD: -2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.21 | Np Likeness Score: -0.10 |
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):