ID: ALA2180149
Chembl Id: CHEMBL2180149
Cas Number: 36519-50-3
PubChem CID: 71459185
Max Phase: Preclinical
Molecular Formula: C26H21NO
Molecular Weight: 363.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC1(c2ccccc2)c2ccccc2N(Cc2ccccc2)c2ccccc21
Standard InChI: InChI=1S/C26H21NO/c28-26(21-13-5-2-6-14-21)22-15-7-9-17-24(22)27(19-20-11-3-1-4-12-20)25-18-10-8-16-23(25)26/h1-18,28H,19H2
Standard InChI Key: PEMLUSSWDFVTHU-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: 363.46 | Molecular Weight (Monoisotopic): 363.1623 | AlogP: 5.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 23.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.61 | CX Basic pKa: ┄ | CX LogP: 6.05 | CX LogD: 6.05 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.51 | Np Likeness Score: -0.24 |
| 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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