| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641078
Max Phase: Preclinical
Molecular Formula: C23H32N8O5S
Molecular Weight: 532.63
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](CN(CC[C@H](N)C(=O)O)CC2CN(Cc3cccs3)C2)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C23H32N8O5S/c24-15(23(34)35)3-4-29(6-13-7-30(8-13)9-14-2-1-5-37-14)10-16-18(32)19(33)22(36-16)31-12-28-17-20(25)26-11-27-21(17)31/h1-2,5,11-13,15-16,18-19,22,32-33H,3-4,6-10,24H2,(H,34,35)(H2,25,26,27)/t15-,16+,18+,19+,22+/m0/s1
Standard InChI Key: KJOQVBZBXKPYJX-XVZIYINBSA-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: 532.63 | Molecular Weight (Monoisotopic): 532.2216 | AlogP: -0.67 | #Rotatable Bonds: 11 |
| Polar Surface Area: 189.11 | Molecular Species: ZWITTERION | HBA: 13 | 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: -3.42 | CX LogD: -3.79 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: -0.24 |
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):