ID: ALA2362335
Chembl Id: CHEMBL2362335
PubChem CID: 51361695
Max Phase: Preclinical
Molecular Formula: C19H23N5O6
Molecular Weight: 417.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(NC(=O)CNC(=O)[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)c1C
Standard InChI: InChI=1S/C19H23N5O6/c1-9-4-3-5-11(10(9)2)22-13(25)8-21-17(28)16-14(26)15(27)18(30-16)24-7-6-12(20)23-19(24)29/h3-7,14-16,18,26-27H,8H2,1-2H3,(H,21,28)(H,22,25)(H2,20,23,29)/t14-,15+,16-,18+/m0/s1
Standard InChI Key: OSTYAAHREOCFRG-UIBIWLFHSA-N
| 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: 417.42 | Molecular Weight (Monoisotopic): 417.1648 | AlogP: -1.18 | #Rotatable Bonds: 5 |
| Polar Surface Area: 168.80 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.03 | CX Basic pKa: ┄ | CX LogP: -1.12 | CX LogD: -1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -0.27 |
| 1. PubChem BioAssay data set, |
Source(1):
