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ID: ALA3597450
Max Phase: Preclinical
Molecular Formula: C21H23ClN2O2
Molecular Weight: 334.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NC1CCc2cccc(-c3cccc(C(=O)NC4CC4)c3)c2CC1=O
Standard InChI: InChI=1S/C21H22N2O2.ClH/c22-19-10-7-13-3-2-6-17(18(13)12-20(19)24)14-4-1-5-15(11-14)21(25)23-16-8-9-16;/h1-6,11,16,19H,7-10,12,22H2,(H,23,25);1H
Standard InChI Key: RGZJHAMUJURVBR-UHFFFAOYSA-N
Associated Targets(Human)
LAP3 Tchem Leucine aminopeptidase (179 Activities)
Associated Targets(non-human)
ANPEP Aminopeptidase N (1645 Activities)
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Bacterial leucyl aminopeptidase (60 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 334.42 | Molecular Weight (Monoisotopic): 334.1681 | AlogP: 2.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.96 | CX LogP: 2.90 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: -0.28 |
References
| 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] |
Source
Source(1):