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ID: ALA5191371
Max Phase: Preclinical
Molecular Formula: C17H21NO3
Molecular Weight: 287.36
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCC(C(=O)OCC)(c2ccccc2)CC1
Standard InChI: InChI=1S/C17H21NO3/c1-3-15(19)18-12-10-17(11-13-18,16(20)21-4-2)14-8-6-5-7-9-14/h3,5-9H,1,4,10-13H2,2H3
Standard InChI Key: VKHKGRSKIXLLON-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
MV4-11 7307 Activities
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K562 73714 Activities
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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 |
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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: 287.36 | Molecular Weight (Monoisotopic): 287.1521 | AlogP: 2.30 | #Rotatable Bonds: 4 |
| Polar Surface Area: 46.61 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.44 | CX LogD: 2.44 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.63 | Np Likeness Score: -0.43 |
References
| 1. Kalmode HP, Podsiadly I, Kabra A, Boulton A, Reddy P, Gao Y, Li C, Bushweller JH.. (2022) Small-Molecule Inhibitors of the MLL1 CXXC Domain, an Epigenetic Reader of DNA Methylation., 13 (8.0): [PMID:35978680] [10.1021/acsmedchemlett.2c00198] |
Source
Source(1):