| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4792256
Max Phase: Preclinical
Molecular Formula: C31H37N5O2
Molecular Weight: 511.67
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCNCC4)cc3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
Standard InChI: InChI=1S/C31H37N5O2/c1-19(2)36-18-21(4)29-26(30(37)33-17-27-20(3)14-22(5)34-31(27)38)15-24(16-28(29)36)23-6-8-25(9-7-23)35-12-10-32-11-13-35/h6-9,14-16,18-19,32H,10-13,17H2,1-5H3,(H,33,37)(H,34,38)
Standard InChI Key: FIMUWTGRAKIIDX-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase EZH2 2012 Activities
Pfeiffer 261 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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 511.67 | Molecular Weight (Monoisotopic): 511.2947 | AlogP: 4.84 | #Rotatable Bonds: 6 |
| Polar Surface Area: 82.16 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.64 | CX Basic pKa: 8.88 | CX LogP: 3.97 | CX LogD: 2.49 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.35 | Np Likeness Score: -1.14 |
References
| 1. Martin MC,Zeng G,Yu J,Schiltz GE. (2020) Small Molecule Approaches for Targeting the Polycomb Repressive Complex 2 (PRC2) in Cancer., 63 (24.0): [PMID:33283516] [10.1021/acs.jmedchem.0c01344] |
Source
Source(1):