| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5182613
Max Phase: Preclinical
Molecular Formula: C27H29F4N7O3
Molecular Weight: 575.57
Associated Items:
Representations
Canonical SMILES: C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
Standard InChI: InChI=1S/C27H29F4N7O3/c1-16-15-38(4-3-36(16)2)23-11-21(28)18(17-12-33-26(34-13-17)37-5-7-41-8-6-37)9-22(23)35-25(40)19-14-32-24(39)10-20(19)27(29,30)31/h9-14,16H,3-8,15H2,1-2H3,(H,32,39)(H,35,40)/t16-/m0/s1
Standard InChI Key: RWMJXLQEZZOCBN-INIZCTEOSA-N
Associated Targets(Human)
WD repeat-containing protein 5 979 Activities
MV4-11 7307 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 575.57 | Molecular Weight (Monoisotopic): 575.2268 | AlogP: 3.22 | #Rotatable Bonds: 5 |
| Polar Surface Area: 106.69 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.00 | CX Basic pKa: 7.68 | CX LogP: 2.30 | CX LogD: 1.84 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.45 | Np Likeness Score: -1.49 |
References
| 1. Chen X, Xu J, Wang X, Long G, You Q, Guo X.. (2021) Targeting WD Repeat-Containing Protein 5 (WDR5): A Medicinal Chemistry Perspective., 64 (15.0): [PMID:34283608] [10.1021/acs.jmedchem.1c00037] |
Source
Source(1):