ID: ALA3597446
Chembl Id: CHEMBL3597446
PubChem CID: 122183585
Max Phase: Preclinical
Molecular Formula: C17H17ClN2O3
Molecular Weight: 296.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.NC1CCc2cccc(-c3cccc([N+](=O)[O-])c3)c2CC1=O
Standard InChI: InChI=1S/C17H16N2O3.ClH/c18-16-8-7-11-3-2-6-14(15(11)10-17(16)20)12-4-1-5-13(9-12)19(21)22;/h1-6,9,16H,7-8,10,18H2;1H
Standard InChI Key: QJZCJMONPZOZNB-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: 296.33 | Molecular Weight (Monoisotopic): 296.1161 | AlogP: 2.65 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.96 | CX LogP: 3.30 | CX LogD: 2.64 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.52 | Np Likeness Score: -0.20 |
| 1. Revelant G, Al-Lakkis-Wehbe M, Schmitt M, Alavi S, Schmitt C, Roux L, Al-Masri M, Schifano-Faux N, Maiereanu C, Tarnus C, Albrecht S.. (2015) Exploring S1 plasticity and probing S1' subsite of mammalian aminopeptidase N/CD13 with highly potent and selective aminobenzosuberone inhibitors., 23 (13): [PMID:25982416] [10.1016/j.bmc.2015.04.066] |
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