| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3321917
Max Phase: Preclinical
Molecular Formula: C18H19ClN4O5
Molecular Weight: 406.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(CC(=O)NC(=N)NCc2ccccc2Cl)c([N+](=O)[O-])cc1OC
Standard InChI: InChI=1S/C18H19ClN4O5/c1-27-15-7-12(14(23(25)26)9-16(15)28-2)8-17(24)22-18(20)21-10-11-5-3-4-6-13(11)19/h3-7,9H,8,10H2,1-2H3,(H3,20,21,22,24)
Standard InChI Key: IAFNAOLFUJQPAB-UHFFFAOYSA-N
Associated Targets(Human)
Renin 5251 Activities
Cathepsin D 3201 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Cathepsin D 510 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 406.83 | Molecular Weight (Monoisotopic): 406.1044 | AlogP: 2.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 126.58 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.53 | CX Basic pKa: 8.54 | CX LogP: 2.76 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.28 | Np Likeness Score: -1.08 |
References
| 1. Grädler U, Czodrowski P, Tsaklakidis C, Klein M, Werkmann D, Lindemann S, Maskos K, Leuthner B.. (2014) Structure-based optimization of non-peptidic Cathepsin D inhibitors., 24 (17): [PMID:25086681] [10.1016/j.bmcl.2014.07.054] |
Source
Source(1):