| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA167207
Max Phase: Preclinical
Molecular Formula: C16H14N6O
Molecular Weight: 306.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(-c2nnc(-c3ccc(C(=N)N)cc3)o2)cc1
Standard InChI: InChI=1S/C16H14N6O/c17-13(18)9-1-5-11(6-2-9)15-21-22-16(23-15)12-7-3-10(4-8-12)14(19)20/h1-8H,(H3,17,18)(H3,19,20)
Standard InChI Key: ISNGPGZBNDUULV-UHFFFAOYSA-N
Associated Targets(non-human)
gag-pol Moloney murine leukaemia virus Pol protein (89 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: 306.33 | Molecular Weight (Monoisotopic): 306.1229 | AlogP: 1.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 138.66 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.02 | CX LogP: 0.85 | CX LogD: -3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.43 | Np Likeness Score: -0.45 |
References
| 1. Clercq ED, Dann O.. (1980) Diaryl amidine derivatives as oncornaviral DNA polymerase inhibitors., 23 (7): [PMID:6157024] [10.1021/jm00181a016] |
Source
Source(1):