ID: ALA3597454
Chembl Id: CHEMBL3597454
PubChem CID: 122183604
Max Phase: Preclinical
Molecular Formula: C15H18ClN3O
Molecular Weight: 255.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Cn1cc(-c2cccc3c2CC(=O)C(N)CC3)cn1
Standard InChI: InChI=1S/C15H17N3O.ClH/c1-18-9-11(8-17-18)12-4-2-3-10-5-6-14(16)15(19)7-13(10)12;/h2-4,8-9,14H,5-7,16H2,1H3;1H
Standard InChI Key: MHLZPWVGDNNNMG-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: 255.32 | Molecular Weight (Monoisotopic): 255.1372 | AlogP: 1.47 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.91 | 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: 1.79 | CX LogD: 1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.78 | Np Likeness Score: -0.54 |
| 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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