ID: ALA3948145
Chembl Id: CHEMBL3948145
PubChem CID: 89861860
Max Phase: Preclinical
Molecular Formula: C24H23ClFN5O4
Molecular Weight: 499.93
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)[C@@H]1C[C@H](F)CN1C(=O)CCn1c(=O)c(C(=O)NCc2ccc(Cl)cc2)cc2cccnc21
Standard InChI: InChI=1S/C24H23ClFN5O4/c25-16-5-3-14(4-6-16)12-29-23(34)18-10-15-2-1-8-28-22(15)30(24(18)35)9-7-20(32)31-13-17(26)11-19(31)21(27)33/h1-6,8,10,17,19H,7,9,11-13H2,(H2,27,33)(H,29,34)/t17-,19-/m0/s1
Standard InChI Key: ABCVSZMKMKSMGP-HKUYNNGSSA-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: 499.93 | Molecular Weight (Monoisotopic): 499.1423 | AlogP: 1.79 | #Rotatable Bonds: 7 |
| Polar Surface Area: 127.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.52 | CX Basic pKa: 3.27 | CX LogP: 0.56 | CX LogD: 0.56 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.51 | Np Likeness Score: -1.45 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
