ID: ALA2180171
Chembl Id: CHEMBL2180171
PubChem CID: 71457337
Max Phase: Preclinical
Molecular Formula: C21H18N2O2
Molecular Weight: 330.39
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(NCCc1ccccc1)N1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C21H18N2O2/c24-21(22-15-14-16-8-2-1-3-9-16)23-17-10-4-6-12-19(17)25-20-13-7-5-11-18(20)23/h1-13H,14-15H2,(H,22,24)
Standard InChI Key: PTLRJNRRUGVPRK-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: 330.39 | Molecular Weight (Monoisotopic): 330.1368 | AlogP: 4.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: -0.58 |
| 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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