| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA165167
Max Phase: Preclinical
Molecular Formula: C16H15N5S
Molecular Weight: 309.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(-c2sc3ccc(C(=N)N)cc3c2N)cc1
Standard InChI: InChI=1S/C16H15N5S/c17-13-11-7-10(16(20)21)5-6-12(11)22-14(13)8-1-3-9(4-2-8)15(18)19/h1-7H,17H2,(H3,18,19)(H3,20,21)
Standard InChI Key: PRJODRDINXZSJT-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: 309.40 | Molecular Weight (Monoisotopic): 309.1048 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 125.76 | Molecular Species: BASE | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.51 | CX LogP: 1.51 | CX LogD: -3.29 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.38 | Np Likeness Score: -0.53 |
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):