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ID: ALA3885241
Max Phase: Preclinical
Molecular Formula: C25H27ClFN5O
Molecular Weight: 467.98
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(N)cc3)ccc2N2CCN(C)CC2)c1Cl
Standard InChI: InChI=1S/C25H27ClFN5O/c1-15-23(26)19(14-20(29)24(15)27)25(33)30-21-13-17(16-3-6-18(28)7-4-16)5-8-22(21)32-11-9-31(2)10-12-32/h3-8,13-14H,9-12,28-29H2,1-2H3,(H,30,33)
Standard InChI Key: HVMNEZGNJGWWQS-UHFFFAOYSA-N
Associated Targets(Human)
WDR5 Tchem Histone-lysine N-methyltransferase 2A/WDR5 (99 Activities)
MV4-11 (7307 Activities)
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WDR5 Tchem MLL1/ASH2L/RBBP5/WDR5 complex (16 Activities)
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WDR5 Tchem WD repeat-containing protein 5 (979 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 467.98 | Molecular Weight (Monoisotopic): 467.1888 | AlogP: 4.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 87.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.62 | CX LogP: 4.27 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.19 |
References
| 1. Li DD, Chen WL, Wang ZH, Xie YY, Xu XL, Jiang ZY, Zhang XJ, You QD, Guo XK.. (2016) High-affinity small molecular blockers of mixed lineage leukemia 1 (MLL1)-WDR5 interaction inhibit MLL1 complex H3K4 methyltransferase activity., 124 [PMID:27598236] [10.1016/j.ejmech.2016.08.036] |
| 2. Chen WL,Li DD,Chen X,Wang YZ,Xu JJ,Jiang ZY,You QD,Guo XK. (2020) Proton pump inhibitors selectively suppress MLL rearranged leukemia cells via disrupting MLL1-WDR5 protein-protein interaction., 188 [PMID:31923859] [10.1016/j.ejmech.2019.112027] |
Source
Source(1):