| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3325594
Max Phase: Preclinical
Molecular Formula: C18H17Cl2N5O3
Molecular Weight: 422.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](NC(=O)Cc1cc(Cl)cc(Cl)c1)C(=O)NCc1ccnc(C#N)n1
Standard InChI: InChI=1S/C18H17Cl2N5O3/c1-10(26)17(18(28)23-9-14-2-3-22-15(8-21)24-14)25-16(27)6-11-4-12(19)7-13(20)5-11/h2-5,7,10,17,26H,6,9H2,1H3,(H,23,28)(H,25,27)/t10-,17+/m1/s1
Standard InChI Key: HJVHLHRZTIEKNT-QGHHPUGFSA-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: 1.38 | #Rotatable Bonds: 7 |
| 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: 10.91 | CX Basic pKa: | CX LogP: 1.56 | CX LogD: 1.56 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.62 | Np Likeness Score: -1.24 |
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):