ID: ALA3916059
Chembl Id: CHEMBL3916059
PubChem CID: 71767111
Max Phase: Preclinical
Molecular Formula: C29H30ClN5O4S
Molecular Weight: 580.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1c(-c2sc(C)nc2C)cnc2c1cc(C(=O)NCc1ccc(Cl)cc1)c(=O)n2CC(=O)N1CC(C)(C)C1
Standard InChI: InChI=1S/C29H30ClN5O4S/c1-16-25(40-17(2)33-16)22-12-31-26-20(24(22)39-5)10-21(27(37)32-11-18-6-8-19(30)9-7-18)28(38)35(26)13-23(36)34-14-29(3,4)15-34/h6-10,12H,11,13-15H2,1-5H3,(H,32,37)
Standard InChI Key: KUNSISDEAYOPPR-UHFFFAOYSA-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: 580.11 | Molecular Weight (Monoisotopic): 579.1707 | AlogP: 4.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 106.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.41 | CX Basic pKa: 3.57 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.34 | Np Likeness Score: -1.26 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
