| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5077360
Max Phase: Preclinical
Molecular Formula: C24H25N7O
Molecular Weight: 427.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cnc(C#N)c(-c2cn(Cc3ccc4cc(CNCC5CCC5)[nH]c4c3)nn2)c1
Standard InChI: InChI=1S/C24H25N7O/c1-32-20-9-21(23(10-25)27-13-20)24-15-31(30-29-24)14-17-5-6-18-8-19(28-22(18)7-17)12-26-11-16-3-2-4-16/h5-9,13,15-16,26,28H,2-4,11-12,14H2,1H3
Standard InChI Key: GDAACIHOBUCGGJ-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)
| 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: 427.51 | Molecular Weight (Monoisotopic): 427.2121 | AlogP: 3.64 | #Rotatable Bonds: 8 |
| Polar Surface Area: 104.44 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.71 | CX LogP: 3.45 | CX LogD: 1.18 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.44 | Np Likeness Score: -1.41 |
References
| 1. (2021) Polyheterocyclic compounds as mettl3 inhibitors, |
Source
Source(1):