| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3143414
Max Phase: Preclinical
Molecular Formula: C33H50N5O8P
Molecular Weight: 675.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)CP1(=O)OCCCO1
Standard InChI: InChI=1S/C33H50N5O8P/c1-33(2,3)46-32(42)38-27(18-24-13-8-5-9-14-24)30(40)37-28(19-25-20-34-22-35-25)31(41)36-26(17-23-11-6-4-7-12-23)29(39)21-47(43)44-15-10-16-45-47/h5,8-9,13-14,20,22-23,26-29,39H,4,6-7,10-12,15-19,21H2,1-3H3,(H,34,35)(H,36,41)(H,37,40)(H,38,42)/t26-,27-,28-,29-/m0/s1
Standard InChI Key: CIJKARFXFYWWKM-DZUOILHNSA-N
Associated Targets(Human)
Renin 5251 Activities
Associated Targets(non-human)
Pepsin A 436 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 675.76 | Molecular Weight (Monoisotopic): 675.3397 | AlogP: 4.02 | #Rotatable Bonds: 14 |
| Polar Surface Area: 180.97 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.26 | CX Basic pKa: 6.53 | CX LogP: 2.31 | CX LogD: 2.26 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.18 | Np Likeness Score: -0.04 |
References
| 1. Dellaria JF, Maki RG, Stein HH, Cohen J, Whittern D, Marsh K, Hoffman DJ, Plattner JJ, Perun TJ.. (1990) New inhibitors of renin that contain novel phosphostatine Leu-Val replacements., 33 (2): [PMID:2105396] [10.1021/jm00164a011] |
Source
Source(1):