| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3321926
Max Phase: Preclinical
Molecular Formula: C29H40N4O6
Molecular Weight: 540.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CNC(=O)[C@@H](CC2CCCCC2)NC(=N)NC(=O)Cc2ccc(OC)c(OC)c2)cc1OC
Standard InChI: InChI=1S/C29H40N4O6/c1-36-23-12-10-20(15-25(23)38-3)17-27(34)33-29(30)32-22(14-19-8-6-5-7-9-19)28(35)31-18-21-11-13-24(37-2)26(16-21)39-4/h10-13,15-16,19,22H,5-9,14,17-18H2,1-4H3,(H,31,35)(H3,30,32,33,34)/t22-/m1/s1
Standard InChI Key: JBDHGEVVWPHZDD-JOCHJYFZSA-N
Associated Targets(Human)
Cathepsin D 3201 Activities
Renin 5251 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: 540.66 | Molecular Weight (Monoisotopic): 540.2948 | AlogP: 3.56 | #Rotatable Bonds: 12 |
| Polar Surface Area: 131.00 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 8.16 | CX LogP: 3.49 | CX LogD: 2.66 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -0.29 |
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):