ID: ALA2236692
Chembl Id: CHEMBL2236692
PubChem CID: 76311712
Max Phase: Preclinical
Molecular Formula: C12H9N3O3
Molecular Weight: 243.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2nc3[nH]c(=O)[nH]c(=O)c3cc2c1
Standard InChI: InChI=1S/C12H9N3O3/c1-18-7-2-3-9-6(4-7)5-8-10(13-9)14-12(17)15-11(8)16/h2-5H,1H3,(H2,13,14,15,16,17)
Standard InChI Key: XKWYSCUOLYNIIZ-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 243.22 | Molecular Weight (Monoisotopic): 243.0644 | AlogP: 0.77 | #Rotatable Bonds: 1 |
| Polar Surface Area: 87.84 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.31 | CX Basic pKa: 2.13 | CX LogP: 1.99 | CX LogD: 1.99 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.62 | Np Likeness Score: -0.64 |
| 1. Nadaraj V, Selvi ST, Mohan S, Thangadurai TD. (2012) Microwave-assisted synthesis and pharmacological studies of novel 5-deazaalloxazine derivatives, 21 (10): [10.1007/s00044-011-9811-1] |
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