| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA165281
Max Phase: Preclinical
Molecular Formula: C18H18N4O
Molecular Weight: 306.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(CCc2cc3cc(C(=N)N)ccc3o2)cc1
Standard InChI: InChI=1S/C18H18N4O/c19-17(20)12-4-1-11(2-5-12)3-7-15-10-14-9-13(18(21)22)6-8-16(14)23-15/h1-2,4-6,8-10H,3,7H2,(H3,19,20)(H3,21,22)
Standard InChI Key: FOLVBIKBVBOFHH-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: 306.37 | Molecular Weight (Monoisotopic): 306.1481 | AlogP: 2.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.88 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.84 | CX LogP: 2.27 | CX LogD: -2.53 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.43 | Np Likeness Score: 0.23 |
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):