ID: ALA2180174
Chembl Id: CHEMBL2180174
PubChem CID: 71459189
Max Phase: Preclinical
Molecular Formula: C19H22N2O2
Molecular Weight: 310.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN(CCC)C(=O)N1c2ccccc2Oc2ccccc21
Standard InChI: InChI=1S/C19H22N2O2/c1-3-13-20(14-4-2)19(22)21-15-9-5-7-11-17(15)23-18-12-8-6-10-16(18)21/h5-12H,3-4,13-14H2,1-2H3
Standard InChI Key: NRAODVLMMWJCCA-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: 310.40 | Molecular Weight (Monoisotopic): 310.1681 | AlogP: 5.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.78 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.13 | CX LogD: 4.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.59 |
| 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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