ID: ALA5176733
Chembl Id: CHEMBL5176733
PubChem CID: 59494323
Max Phase: Preclinical
Molecular Formula: C22H31N3O3
Molecular Weight: 385.51
Associated Items:
Canonical SMILES: COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2c(C)cccc21
Standard InChI: InChI=1S/C22H31N3O3/c1-16-5-3-6-19-21(16)17(14-24(19)10-4-11-27-2)15-25(18-7-8-18)22(26)20-13-23-9-12-28-20/h3,5-6,14,18,20,23H,4,7-13,15H2,1-2H3/t20-/m1/s1
Standard InChI Key: SDQAXCBONYOUCY-HXUWFJFHSA-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: | 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: 385.51 | Molecular Weight (Monoisotopic): 385.2365 | AlogP: 2.47 | #Rotatable Bonds: 8 |
| Polar Surface Area: 55.73 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.73 | CX LogP: 1.96 | CX LogD: 1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.71 | Np Likeness Score: -1.34 |
| 1. Iijima D, Sugama H, Awai N, Takahashi Y, Togashi Y, Takebe T, Xie J, Shen J, Ke Y, Akatsuka H, Kawaguchi T, Takedomi K, Kashima A, Nishio M, Inui Y, Yoneda H, Xia G, Iijima T.. (2022) Discovery of Novel 2-Carbamoyl Morpholine Derivatives as Highly Potent and Orally Active Direct Renin Inhibitors., 13 (8.0): [PMID:35978678] [10.1021/acsmedchemlett.2c00280] |
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