ID: ALA1744144
Chembl Id: CHEMBL1744144
PubChem CID: 54581084
Max Phase: Preclinical
Molecular Formula: C18H29LiN3O5PS
Molecular Weight: 431.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=O)(CNC(C)=O)NC(Cc1ccccc1)NC(CCSC)C(=O)[O-].[Li+]
Standard InChI: InChI=1S/C18H30N3O5PS.Li/c1-4-26-27(25,13-19-14(2)22)21-17(12-15-8-6-5-7-9-15)20-16(18(23)24)10-11-28-3;/h5-9,16-17,20H,4,10-13H2,1-3H3,(H,19,22)(H,21,25)(H,23,24);/q;+1/p-1
Standard InChI Key: YTUPBIMAISPSGI-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 |
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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: 431.50 | Molecular Weight (Monoisotopic): 431.1644 | AlogP: 2.26 | #Rotatable Bonds: 14 |
| Polar Surface Area: 116.76 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.93 | CX Basic pKa: 8.79 | CX LogP: -1.34 | CX LogD: -1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 28 | QED Weighted: 0.26 | Np Likeness Score: -0.19 |
| 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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