ID: ALA561141
Chembl Id: CHEMBL561141
PubChem CID: 45268578
Max Phase: Preclinical
Molecular Formula: C25H42N4O6
Molecular Weight: 494.63
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(CNC(=O)OC)c1)C(C)C
Standard InChI: InChI=1S/C25H42N4O6/c1-7-8-11-27-23(31)17(4)12-21(30)20(26)15-29(16(2)3)24(32)18-9-10-22(34-5)19(13-18)14-28-25(33)35-6/h9-10,13,16-17,20-21,30H,7-8,11-12,14-15,26H2,1-6H3,(H,27,31)(H,28,33)/t17-,20+,21+/m1/s1
Standard InChI Key: BPPJAUKVTMVYPP-QMMLZNLJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 494.63 | Molecular Weight (Monoisotopic): 494.3104 | AlogP: 2.03 | #Rotatable Bonds: 14 |
| Polar Surface Area: 143.22 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.86 | CX Basic pKa: 8.55 | CX LogP: 1.37 | CX LogD: 0.20 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.29 | Np Likeness Score: -0.66 |
| 1. Yamaguchi Y, Menear K, Cohen NC, Mah R, Cumin F, Schnell C, Wood JM, Maibaum J.. (2009) The P1N-isopropyl motif bearing hydroxyethylene dipeptide isostere analogues of aliskiren are in vitro potent inhibitors of the human aspartyl protease renin., 19 (16): [PMID:19615901] [10.1016/j.bmcl.2009.05.128] |
Source(1):
