ID: ALA5206846
Chembl Id: CHEMBL5206846
PubChem CID: 59494504
Max Phase: Preclinical
Molecular Formula: C21H28N2O5
Molecular Weight: 388.46
Associated Items:
Canonical SMILES: COCCCOc1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)cc2ccoc12
Standard InChI: InChI=1S/C21H28N2O5/c1-25-7-2-8-26-18-12-15(11-16-5-9-28-20(16)18)14-23(17-3-4-17)21(24)19-13-22-6-10-27-19/h5,9,11-12,17,19,22H,2-4,6-8,10,13-14H2,1H3/t19-/m1/s1
Standard InChI Key: GGIYFKIWUMFKGU-LJQANCHMSA-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: 388.46 | Molecular Weight (Monoisotopic): 388.1998 | AlogP: 2.33 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.17 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.73 | CX LogP: 1.12 | CX LogD: 0.63 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.50 |
| 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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