ID: ALA3597458
Chembl Id: CHEMBL3597458
PubChem CID: 122183612
Max Phase: Preclinical
Molecular Formula: C17H19ClN2O2
Molecular Weight: 282.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(-c2cccc3c2CC(=O)C(N)CC3)ccn1.Cl
Standard InChI: InChI=1S/C17H18N2O2.ClH/c1-21-17-9-12(7-8-19-17)13-4-2-3-11-5-6-15(18)16(20)10-14(11)13;/h2-4,7-9,15H,5-6,10,18H2,1H3;1H
Standard InChI Key: GHAISFRRCYXZFL-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: 282.34 | Molecular Weight (Monoisotopic): 282.1368 | AlogP: 2.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 65.21 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.96 | CX LogP: 2.58 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: -0.01 |
| 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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