| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4568947
Max Phase: Preclinical
Molecular Formula: C20H20N2O7
Molecular Weight: 400.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCC(=O)N[C@@H](CC(=O)O)Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1
Standard InChI: InChI=1S/C20H20N2O7/c23-18(8-9-19(24)25)21-16(12-20(26)27)10-13-4-6-14(7-5-13)15-2-1-3-17(11-15)22(28)29/h1-7,11,16H,8-10,12H2,(H,21,23)(H,24,25)(H,26,27)/t16-/m1/s1
Standard InChI Key: HXMVBHNALOHNIT-MRXNPFEDSA-N
Associated Targets(Human)
Neprilysin 838 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 400.39 | Molecular Weight (Monoisotopic): 400.1271 | AlogP: 2.63 | #Rotatable Bonds: 10 |
| Polar Surface Area: 146.84 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.82 | CX Basic pKa: | CX LogP: 2.39 | CX LogD: -3.70 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -0.62 |
References
| 1. Kawanami T, Karki RG, Cody E, Liu Q, Liang G, Ksander GM, Rigel DF, Schiering N, Gong Y, Coppola GM, Iwaki Y, Sun R, Neubert A, Fan L, Ingles S, D'Arcy A, Villard F, Ramage P, Jeng AY, Leung-Chu J, Liu J, Beil M, Fu F, Chen W, Cumin F, Wiesmann C, Mogi M.. (2020) Structure-Guided Design of Substituted Biphenyl Butanoic Acid Derivatives as Neprilysin Inhibitors., 11 (2): [PMID:32071687] [10.1021/acsmedchemlett.9b00578] |
Source
Source(1):