ID: ALA2180138
Chembl Id: CHEMBL2180138
PubChem CID: 71450180
Max Phase: Preclinical
Molecular Formula: C21H17NO3
Molecular Weight: 331.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(COC(=O)N2c3ccccc3Oc3ccccc32)cc1
Standard InChI: InChI=1S/C21H17NO3/c1-15-10-12-16(13-11-15)14-24-21(23)22-17-6-2-4-8-19(17)25-20-9-5-3-7-18(20)22/h2-13H,14H2,1H3
Standard InChI Key: NVOWNIGGPNJGNW-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: 331.37 | Molecular Weight (Monoisotopic): 331.1208 | AlogP: 5.58 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.12 | CX LogD: 5.12 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.62 | Np Likeness Score: -0.45 |
| 1. Hernandez-Olmos V, Abdelrahman A, El-Tayeb A, Freudendahl D, Weinhausen S, Müller CE.. (2012) N-substituted phenoxazine and acridone derivatives: structure-activity relationships of potent P2X4 receptor antagonists., 55 (22): [PMID:23075067] [10.1021/jm300845v] |
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