ID: ALA3597467
Chembl Id: CHEMBL3597467
PubChem CID: 122183629
Max Phase: Preclinical
Molecular Formula: C15H17ClN4O
Molecular Weight: 268.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Nc1ncc(-c2cccc3c2CC(=O)C(N)CC3)cn1
Standard InChI: InChI=1S/C15H16N4O.ClH/c16-13-5-4-9-2-1-3-11(12(9)6-14(13)20)10-7-18-15(17)19-8-10;/h1-3,7-8,13H,4-6,16H2,(H2,17,18,19);1H
Standard InChI Key: FOYGOQFXJDDCLT-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: 268.32 | Molecular Weight (Monoisotopic): 268.1324 | AlogP: 1.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 94.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.96 | CX LogP: 1.29 | CX LogD: 0.62 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: 0.17 |
| 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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