| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3321929
Max Phase: Preclinical
Molecular Formula: C28H37FN4O5
Molecular Weight: 528.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1F
Standard InChI: InChI=1S/C28H37FN4O5/c1-36-23-11-10-20(13-21(23)29)17-31-27(35)22(14-18-7-5-4-6-8-18)32-28(30)33-26(34)16-19-9-12-24(37-2)25(15-19)38-3/h9-13,15,18,22H,4-8,14,16-17H2,1-3H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
Standard InChI Key: GWVGAFINOCHOOI-JOCHJYFZSA-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: 528.63 | Molecular Weight (Monoisotopic): 528.2748 | AlogP: 3.69 | #Rotatable Bonds: 11 |
| Polar Surface Area: 121.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.52 | CX Basic pKa: 8.16 | CX LogP: 3.79 | CX LogD: 2.97 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.26 | Np Likeness Score: -0.62 |
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):