| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5085313
Max Phase: Preclinical
Molecular Formula: C25H26N6O2
Molecular Weight: 442.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cc2[nH]c(CN3CCC4(CCC4)C3)cc2cn1)c1cc(=O)n2ccccc2n1
Standard InChI: InChI=1S/C25H26N6O2/c32-23-12-21(29-22-4-1-2-8-31(22)23)24(33)27-14-18-11-20-17(13-26-18)10-19(28-20)15-30-9-7-25(16-30)5-3-6-25/h1-2,4,8,10-13,28H,3,5-7,9,14-16H2,(H,27,33)
Standard InChI Key: KLBMSMHNPXWZAD-UHFFFAOYSA-N
Associated Targets(Human)
METTL3 Tbio METTL3/METTL14 (156 Activities)
Kasumi 1 (420 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Caov-3 cell line (328 Activities)
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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 |
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Properties
| Molecular Weight: 442.52 | Molecular Weight (Monoisotopic): 442.2117 | AlogP: 2.88 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.39 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.80 | CX Basic pKa: 8.62 | CX LogP: 1.26 | CX LogD: -0.08 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -1.61 |
References
| 1. (2021) Polyheterocyclic compounds as mettl3 inhibitors, |
Source
Source(1):