| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325592
Max Phase: Preclinical
Molecular Formula: C20H21Cl2N5O3
Molecular Weight: 450.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@@H](O)c1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1
Standard InChI: InChI=1S/C20H21Cl2N5O3/c1-3-11(2)17(19(29)25-10-15-4-5-24-16(9-23)26-15)27-20(30)18(28)12-6-13(21)8-14(22)7-12/h4-8,11,17-18,28H,3,10H2,1-2H3,(H,25,29)(H,27,30)/t11-,17-,18-/m0/s1
Standard InChI Key: QNXJRXZVVAKZOO-NBHSMZAVSA-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: 450.33 | Molecular Weight (Monoisotopic): 449.1021 | AlogP: 2.54 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.03 | CX Basic pKa: | CX LogP: 2.78 | CX LogD: 2.78 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -0.96 |
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):