| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5094620
Max Phase: Preclinical
Molecular Formula: C22H26FN7O4
Molecular Weight: 471.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1cc(OC[C@H]2O[C@@H](n3ccc4c(N)ncnc43)[C@@H](F)[C@@H]2O)ccc1C(=O)N1CCNCC1
Standard InChI: InChI=1S/C22H26FN7O4/c23-17-18(31)16(34-22(17)30-6-3-14-19(25)27-11-28-20(14)30)10-33-12-1-2-13(15(24)9-12)21(32)29-7-4-26-5-8-29/h1-3,6,9,11,16-18,22,26,31H,4-5,7-8,10,24H2,(H2,25,27,28)/t16-,17+,18-,22-/m1/s1
Standard InChI Key: BAFAQOCPQINWRE-WYADAEROSA-N
Associated Targets(Human)
N6-adenosine-methyltransferase catalytic subunit 617 Activities
Protein arginine N-methyltransferase 5 1273 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: 471.49 | Molecular Weight (Monoisotopic): 471.2030 | AlogP: 0.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 153.78 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.71 | CX Basic pKa: 7.99 | CX LogP: 0.53 | CX LogD: -0.08 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -0.19 |
References
| 1. (2021) Mettl3 modulators, |
Source
Source(1):