ID: ALA1704818
Chembl Id: CHEMBL1704818
PubChem CID: 5840196
Max Phase: Preclinical
Molecular Formula: C23H25N5OS
Molecular Weight: 419.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(-n2c(C)cc(/C=C3/C(=N)N4N=C(CC(C)C)SC4=NC3=O)c2C)c1
Standard InChI: InChI=1S/C23H25N5OS/c1-13(2)9-20-26-28-21(24)19(22(29)25-23(28)30-20)12-17-11-15(4)27(16(17)5)18-8-6-7-14(3)10-18/h6-8,10-13,24H,9H2,1-5H3/b19-12-,24-21?
Standard InChI Key: QZTBVIHVLXPFAO-MPZUNYIRSA-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: 419.55 | Molecular Weight (Monoisotopic): 419.1780 | AlogP: 5.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.81 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.28 | CX LogD: 5.28 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: -2.13 |
| 1. PubChem BioAssay data set, |
Source(1):
