| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213141
Max Phase: Preclinical
Molecular Formula: C31H42FN3O4
Molecular Weight: 539.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CCNCC3)C2)c1
Standard InChI: InChI=1S/C31H42FN3O4/c1-3-22-8-4-9-24(20-22)28-26(11-5-12-27(28)32)31(38,15-7-16-34-30(37)39-2)25-10-6-19-35(21-25)29(36)23-13-17-33-18-14-23/h4-5,8-9,11-12,20,23,25,33,38H,3,6-7,10,13-19,21H2,1-2H3,(H,34,37)/t25-,31?/m1/s1
Standard InChI Key: DXYLBNWMGGPYGS-KZQYXEPFSA-N
Associated Targets(Human)
REN Tclin Renin (5251 Activities)
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 |
|---|
Properties
| Molecular Weight: 539.69 | Molecular Weight (Monoisotopic): 539.3159 | AlogP: 4.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 90.90 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 10.17 | CX LogP: 4.02 | CX LogD: 1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.40 | Np Likeness Score: -0.84 |
References
| 1. Lawhorn BG, Tran T, Hong VS, Morgan LA, Le BT, Harpel MR, Jolivette L, Diaz E, Schwartz B, Gross JW, Tomaszek T, Semus S, Concha N, Smallwood A, Holt DA, Kallander LS.. (2017) Discovery of renin inhibitors containing a simple aspartate binding moiety that imparts reduced P450 inhibition., 27 (21): [PMID:28985999] [10.1016/j.bmcl.2017.09.046] |
Source
Source(1):