| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5170164
Max Phase: Preclinical
Molecular Formula: C23H31N3O4
Molecular Weight: 413.52
Associated Items:
Representations
Canonical SMILES: COC(=O)CCCCn1cc(CN(C(=O)C2CNCCO2)C2CC2)c2ccccc21
Standard InChI: InChI=1S/C23H31N3O4/c1-29-22(27)8-4-5-12-25-15-17(19-6-2-3-7-20(19)25)16-26(18-9-10-18)23(28)21-14-24-11-13-30-21/h2-3,6-7,15,18,21,24H,4-5,8-14,16H2,1H3
Standard InChI Key: SXRBQNWADWXMHL-UHFFFAOYSA-N
Associated Targets(Human)
REN Tclin Renin (5251 Activities)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 413.52 | Molecular Weight (Monoisotopic): 413.2315 | AlogP: 2.46 | #Rotatable Bonds: 9 |
| Polar Surface Area: 72.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.73 | CX LogP: 2.03 | CX LogD: 1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.51 | Np Likeness Score: -1.13 |
References
| 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] |
Source
Source(1):