ID: ALA4218098
Chembl Id: CHEMBL4218098
PubChem CID: 59563537
Max Phase: Preclinical
Molecular Formula: C31H42FN3O5
Molecular Weight: 555.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)CC3CNCCO3)C2)c1
Standard InChI: InChI=1S/C31H42FN3O5/c1-3-22-8-4-9-23(18-22)29-26(11-5-12-27(29)32)31(38,13-7-14-34-30(37)39-2)24-10-6-16-35(21-24)28(36)19-25-20-33-15-17-40-25/h4-5,8-9,11-12,18,24-25,33,38H,3,6-7,10,13-17,19-21H2,1-2H3,(H,34,37)/t24-,25?,31?/m1/s1
Standard InChI Key: NHTHNSRKHIXMKL-BNDRHBIXSA-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: 555.69 | Molecular Weight (Monoisotopic): 555.3108 | AlogP: 4.00 | #Rotatable Bonds: 10 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.86 | CX Basic pKa: 8.44 | CX LogP: 3.50 | CX LogD: 2.42 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.38 | Np Likeness Score: -0.74 |
| 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] |
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