ID: ALA417094
Chembl Id: CHEMBL417094
PubChem CID: 44272640
Max Phase: Preclinical
Molecular Formula: C17H27N3NaO5P
Molecular Weight: 385.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)NCP(=O)([O-])NC(Cc1ccccc1)NC(CC(C)C)C(=O)O.[Na+]
Standard InChI: InChI=1S/C17H28N3O5P.Na/c1-12(2)9-15(17(22)23)19-16(10-14-7-5-4-6-8-14)20-26(24,25)11-18-13(3)21;/h4-8,12,15-16,19H,9-11H2,1-3H3,(H,18,21)(H,22,23)(H2,20,24,25);/q;+1/p-1
Standard InChI Key: UPHORFHKLKHMBR-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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 385.40 | Molecular Weight (Monoisotopic): 385.1767 | AlogP: 1.51 | #Rotatable Bonds: 11 |
| 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: -1.12 | CX LogD: -3.94 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: 0.13 |
| 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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