ID: ALA5192478
Chembl Id: CHEMBL5192478
Cas Number: 21573-06-8
PubChem CID: 12276310
Max Phase: Preclinical
Molecular Formula: C7H8N2O2
Molecular Weight: 152.15
Associated Items:
Canonical SMILES: O=c1cc(C2CC2)[nH]c(=O)[nH]1
Standard InChI: InChI=1S/C7H8N2O2/c10-6-3-5(4-1-2-4)8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
Standard InChI Key: ABHXYFPEQCXJJJ-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 152.15 | Molecular Weight (Monoisotopic): 152.0586 | AlogP: -0.06 | #Rotatable Bonds: 1 |
| Polar Surface Area: 65.72 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.08 | CX Basic pKa: ┄ | CX LogP: -0.23 | CX LogD: -0.24 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.59 | Np Likeness Score: -0.50 |
| 1. Nai F, Nachawati R, Zálešák F, Wang X, Li Y, Caflisch A.. (2022) Fragment Ligands of the m6A-RNA Reader YTHDF2., 13 (9.0): [PMID:36110386] [10.1021/acsmedchemlett.2c00303] |
Source(1):
