ID: ALA3903561
Chembl Id: CHEMBL3903561
PubChem CID: 89861840
Max Phase: Preclinical
Molecular Formula: C30H28ClN9O3
Molecular Weight: 598.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1CN(C(=O)Cn2c(=O)c(C(=O)NCc3ccc(Cl)cc3)cc3c(-c4cnc(N)nc4)c(-c4cnn(C)c4)cnc32)C1
Standard InChI: InChI=1S/C30H28ClN9O3/c1-17-13-39(14-17)25(41)16-40-27-22(7-23(29(40)43)28(42)34-8-18-3-5-21(31)6-4-18)26(19-9-35-30(32)36-10-19)24(12-33-27)20-11-37-38(2)15-20/h3-7,9-12,15,17H,8,13-14,16H2,1-2H3,(H,34,42)(H2,32,35,36)
Standard InChI Key: WPJXQBMAKCNAKW-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: 598.07 | Molecular Weight (Monoisotopic): 597.2004 | AlogP: 2.90 | #Rotatable Bonds: 7 |
| Polar Surface Area: 153.92 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.44 | CX Basic pKa: 4.04 | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 5 | Heavy Atoms: 43 | QED Weighted: 0.29 | Np Likeness Score: -1.51 |
| 1. (2016) Cytomegalovirus inhibitor compounds, |
Source(1):
