ID: ALA3633132
Chembl Id: CHEMBL3633132
PubChem CID: 122195044
Max Phase: Preclinical
Molecular Formula: C39H62ClN5O5
Molecular Weight: 679.95
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)Cn2cc(-c3ccc(C)cc3)nn2)C(C)C)C(C)C)ccc1OC.Cl
Standard InChI: InChI=1S/C39H61N5O5.ClH/c1-26(2)31(19-29-13-16-36(48-9)37(20-29)49-18-10-17-47-8)21-33(40)35(45)22-32(27(3)4)38(46)41-24-39(6,7)25-44-23-34(42-43-44)30-14-11-28(5)12-15-30;/h11-16,20,23,26-27,31-33,35,45H,10,17-19,21-22,24-25,40H2,1-9H3,(H,41,46);1H/t31-,32-,33-,35-;/m0./s1
Standard InChI Key: JJMYZBDMERWBJP-OAOAKUJWSA-N
| 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: 679.95 | Molecular Weight (Monoisotopic): 679.4673 | AlogP: 6.08 | #Rotatable Bonds: 21 |
| Polar Surface Area: 133.75 | Molecular Species: BASE | HBA: 9 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.57 | CX LogP: 6.54 | CX LogD: 4.42 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.12 | Np Likeness Score: -0.30 |
| 1. Sun X, Wen X, Chen YY, Shi C, Gao C, Wu Y, Wang LJ, Yang XH, Sun H.. (2015) Discovery of highly potent renin inhibitors potentially interacting with the S3' subsite of renin., 103 [PMID:26363506] [10.1016/j.ejmech.2015.08.060] |
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