ID: ALA19443
Chembl Id: CHEMBL19443
PubChem CID: 44272614
Max Phase: Preclinical
Molecular Formula: C22H29N3NaO5P
Molecular Weight: 447.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(NC(Cc1ccccc1)NP(=O)([O-])CNC(=O)c1ccccc1)C(=O)O.[Na+]
Standard InChI: InChI=1S/C22H30N3O5P.Na/c1-16(2)13-19(22(27)28)24-20(14-17-9-5-3-6-10-17)25-31(29,30)15-23-21(26)18-11-7-4-8-12-18;/h3-12,16,19-20,24H,13-15H2,1-2H3,(H,23,26)(H,27,28)(H2,25,29,30);/q;+1/p-1
Standard InChI Key: CUEZVGSSYRNSJX-UHFFFAOYSA-M
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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 |
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| Molecular Weight: 447.47 | Molecular Weight (Monoisotopic): 447.1923 | AlogP: 2.81 | #Rotatable Bonds: 12 |
| 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: 1.81 | CX Basic pKa: 9.52 | CX LogP: 0.60 | CX LogD: -2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.25 | Np Likeness Score: -0.05 |
| 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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