| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325593
Max Phase: Preclinical
Molecular Formula: C18H17Cl2N5O3
Molecular Weight: 422.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1
Standard InChI: InChI=1S/C18H17Cl2N5O3/c1-28-10-15(18(27)23-9-14-2-3-22-16(8-21)24-14)25-17(26)6-11-4-12(19)7-13(20)5-11/h2-5,7,15H,6,9-10H2,1H3,(H,23,27)(H,25,26)/t15-/m0/s1
Standard InChI Key: SEOPFNFBRKAXBL-HNNXBMFYSA-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: 422.27 | Molecular Weight (Monoisotopic): 421.0708 | AlogP: 1.65 | #Rotatable Bonds: 8 |
| Polar Surface Area: 117.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.93 | CX Basic pKa: | CX LogP: 1.72 | CX LogD: 1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.67 | Np Likeness Score: -1.30 |
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):