| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5191178
Max Phase: Preclinical
Molecular Formula: C18H21NO3
Molecular Weight: 299.37
Associated Items:
Representations
Canonical SMILES: C#CCCCC(=O)N1CCC(C(=O)O)(c2ccccc2)CC1
Standard InChI: InChI=1S/C18H21NO3/c1-2-3-5-10-16(20)19-13-11-18(12-14-19,17(21)22)15-8-6-4-7-9-15/h1,4,6-9H,3,5,10-14H2,(H,21,22)
Standard InChI Key: BNBVXPYBMOLEBU-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
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: 299.37 | Molecular Weight (Monoisotopic): 299.1521 | AlogP: 2.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.61 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.37 | CX Basic pKa: | CX LogP: 2.41 | CX LogD: -0.51 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.67 | Np Likeness Score: -0.42 |
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):