ID: ALA4460315
Chembl Id: CHEMBL4460315
PubChem CID: 59552403
Max Phase: Preclinical
Molecular Formula: C20H23N5O3S
Molecular Weight: 413.50
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)[C@H](C(=O)NCc1ccccc1)n1cc(-c2ccc(S(N)(=O)=O)cc2)nn1
Standard InChI: InChI=1S/C20H23N5O3S/c1-14(2)19(20(26)22-12-15-6-4-3-5-7-15)25-13-18(23-24-25)16-8-10-17(11-9-16)29(21,27)28/h3-11,13-14,19H,12H2,1-2H3,(H,22,26)(H2,21,27,28)/t19-/m1/s1
Standard InChI Key: CLDCKQULJFYRJV-LJQANCHMSA-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: Unknown | 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: 413.50 | Molecular Weight (Monoisotopic): 413.1522 | AlogP: 2.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 119.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.97 | CX Basic pKa: ┄ | CX LogP: 2.73 | CX LogD: 2.73 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.61 | Np Likeness Score: -1.46 |
| 1. Prasher P, Sharma M.. (2019) Tailored therapeutics based on 1,2,3-1H-triazoles: a mini review., 10 (8): [PMID:31534652] [10.1039/C9MD00218A] |
Source(1):
