| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3321924
Max Phase: Preclinical
Molecular Formula: C30H31N5O6
Molecular Weight: 557.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CC(=O)NC(=N)N[C@@H](Cc2ccccc2)C(=O)NCCN2C(=O)c3ccccc3C2=O)cc1OC
Standard InChI: InChI=1S/C30H31N5O6/c1-40-24-13-12-20(17-25(24)41-2)18-26(36)34-30(31)33-23(16-19-8-4-3-5-9-19)27(37)32-14-15-35-28(38)21-10-6-7-11-22(21)29(35)39/h3-13,17,23H,14-16,18H2,1-2H3,(H,32,37)(H3,31,33,34,36)/t23-/m0/s1
Standard InChI Key: ZVHZJFRBDYJHEP-QHCPKHFHSA-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: 557.61 | Molecular Weight (Monoisotopic): 557.2274 | AlogP: 1.91 | #Rotatable Bonds: 11 |
| Polar Surface Area: 149.92 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.37 | CX Basic pKa: 8.08 | CX LogP: 2.36 | CX LogD: 1.60 |
| Aromatic Rings: 3 | Heavy Atoms: 41 | QED Weighted: 0.16 | Np Likeness Score: -0.60 |
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):