ID: ALA3917159
Chembl Id: CHEMBL3917159
PubChem CID: 118135965
Max Phase: Preclinical
Molecular Formula: C28H29ClN6O4
Molecular Weight: 549.03
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCn1cc(-c2c(O)cnc3c2cc(C(=O)NCc2ccc(Cl)cc2)c(=O)n3CC(=O)N2CC(C)(C)C2)cn1
Standard InChI: InChI=1S/C28H29ClN6O4/c1-4-34-13-18(11-32-34)24-20-9-21(26(38)31-10-17-5-7-19(29)8-6-17)27(39)35(25(20)30-12-22(24)36)14-23(37)33-15-28(2,3)16-33/h5-9,11-13,36H,4,10,14-16H2,1-3H3,(H,31,38)
Standard InChI Key: YLOPCBCXDYIDJM-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: 549.03 | Molecular Weight (Monoisotopic): 548.1939 | AlogP: 3.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 122.35 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.11 | CX Basic pKa: 2.21 | CX LogP: 2.28 | CX LogD: 2.20 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.36 | Np Likeness Score: -1.35 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
