ID: ALA3699637
Chembl Id: CHEMBL3699637
PubChem CID: 25127802
Max Phase: Preclinical
Molecular Formula: C21H29N3O3
Molecular Weight: 371.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21
Standard InChI: InChI=1S/C21H29N3O3/c1-26-11-4-10-23-14-16(18-5-2-3-6-19(18)23)15-24(17-7-8-17)21(25)20-13-22-9-12-27-20/h2-3,5-6,14,17,20,22H,4,7-13,15H2,1H3/t20-/m1/s1
Standard InChI Key: OHELVELDNLQVJI-HXUWFJFHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 371.48 | Molecular Weight (Monoisotopic): 371.2209 | AlogP: 2.16 | #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: 1.44 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.72 | Np Likeness Score: -1.45 |
| 1. (2015) Morpholine derivative, |
| 2. Iijima D, Sugama H, Takahashi Y, Hirai M, Togashi Y, 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 SPH3127: A Novel, Highly Potent, and Orally Active Direct Renin Inhibitor., 65 (16.0): [PMID:35939295] [10.1021/acs.jmedchem.2c00834] |
| 3. 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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