ID: ALA20089
Chembl Id: CHEMBL20089
PubChem CID: 44272962
Max Phase: Preclinical
Molecular Formula: C23H31N3NaO5P
Molecular Weight: 461.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)Cc1ccccc1)C(=O)O.[Na+]
Standard InChI: InChI=1S/C23H32N3O5P.Na/c1-17(2)13-20(23(28)29)25-21(14-18-9-5-3-6-10-18)26-32(30,31)16-24-22(27)15-19-11-7-4-8-12-19;/h3-12,17,20-21,25H,13-16H2,1-2H3,(H,24,27)(H,28,29)(H2,26,30,31);/q;+1/p-1
Standard InChI Key: QUNIYLQGZLXIBE-UHFFFAOYSA-M
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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 |
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| Molecular Weight: 461.50 | Molecular Weight (Monoisotopic): 461.2080 | AlogP: 2.74 | #Rotatable Bonds: 13 |
| Polar Surface Area: 127.76 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.83 | CX Basic pKa: 9.52 | CX LogP: 0.68 | CX LogD: -2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.23 | Np Likeness Score: -0.07 |
| 1. Elliott RL, Marks N, Berg MJ, Portoghese PS.. (1985) Synthesis and biological evaluation of phosphonamidate peptide inhibitors of enkephalinase and angiotensin-converting enzyme., 28 (9): [PMID:2993614] [10.1021/jm00147a015] |
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