ID: ALA3409507
Chembl Id: CHEMBL3409507
PubChem CID: 118731663
Max Phase: Preclinical
Molecular Formula: C18H26Li2N3O7P
Molecular Weight: 429.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)C[C@H](NC(=O)[C@H](C)NP(=O)([O-])CNC(=O)OCc1ccccc1)C(=O)[O-].[Li+].[Li+]
Standard InChI: InChI=1S/C18H28N3O7P.2Li/c1-12(2)9-15(17(23)24)20-16(22)13(3)21-29(26,27)11-19-18(25)28-10-14-7-5-4-6-8-14;;/h4-8,12-13,15H,9-11H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)(H2,21,26,27);;/q;2*+1/p-2/t13-,15-;;/m0../s1
Standard InChI Key: NKXXINOLULUYFR-USQKXAEFSA-L
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Molecular Weight: 429.41 | Molecular Weight (Monoisotopic): 429.1665 | AlogP: 1.65 | #Rotatable Bonds: 11 |
| Polar Surface Area: 154.06 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.02 | CX Basic pKa: ┄ | CX LogP: 1.15 | CX LogD: -4.22 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.33 | Np Likeness Score: -0.05 |
| 1. Nasief NN, Hangauer D.. (2015) Additivity or cooperativity: which model can predict the influence of simultaneous incorporation of two or more functionalities in a ligand molecule?, 90 [PMID:25559080] [10.1016/j.ejmech.2014.11.056] |
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