| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325591
Max Phase: Preclinical
Molecular Formula: C20H26Cl2N4O3
Molecular Weight: 441.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC#N)C(C)(C)C)c1cc(Cl)cc(Cl)c1
Standard InChI: InChI=1S/C20H26Cl2N4O3/c1-5-15(12-8-13(21)10-14(22)9-12)18(28)26-17(20(2,3)4)19(29)25-11-16(27)24-7-6-23/h8-10,15,17H,5,7,11H2,1-4H3,(H,24,27)(H,25,29)(H,26,28)/t15-,17+/m0/s1
Standard InChI Key: KMOFPYAFCUDHAI-DOTOQJQBSA-N
Associated Targets(non-human)
Human adenovirus 5 897 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 441.36 | Molecular Weight (Monoisotopic): 440.1382 | AlogP: 2.77 | #Rotatable Bonds: 8 |
| Polar Surface Area: 111.09 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.43 | CX Basic pKa: | CX LogP: 2.38 | CX LogD: 2.38 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -0.77 |
References
| 1. Mac Sweeney A, Grosche P, Ellis D, Combrink K, Erbel P, Hughes N, Sirockin F, Melkko S, Bernardi A, Ramage P, Jarousse N, Altmann E.. (2014) Discovery and structure-based optimization of adenain inhibitors., 5 (8): [PMID:25147618] [10.1021/ml500224t] |
Source
Source(1):