| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4473880
Max Phase: Preclinical
Molecular Formula: C21H22F4N4S
Molecular Weight: 438.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Fc1ccc(CN2CCC(CNc3ncnc4sc(CC(F)(F)F)cc34)CC2)cc1
Standard InChI: InChI=1S/C21H22F4N4S/c22-16-3-1-15(2-4-16)12-29-7-5-14(6-8-29)11-26-19-18-9-17(10-21(23,24)25)30-20(18)28-13-27-19/h1-4,9,13-14H,5-8,10-12H2,(H,26,27,28)
Standard InChI Key: ZCRKUNBGPZGHMW-UHFFFAOYSA-N
Associated Targets(Human)
K562 (73714 Activities)
MV4-11 (7307 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Properties
| Molecular Weight: 438.49 | Molecular Weight (Monoisotopic): 438.1501 | AlogP: 5.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 41.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 5.00 | CX LogD: 3.96 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: -1.81 |
References
| 1. Ren J, Xu W, Tang L, Su M, Chen D, Chen YL, Zang Y, Li J, Shen J, Zhou Y, Xiong B.. (2016) Design and synthesis of benzylpiperidine inhibitors targeting the menin-MLL1 interface., 26 (18): [PMID:27528435] [10.1016/j.bmcl.2016.07.074] |
Source
Source(1):