| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA163886
Max Phase: Preclinical
Molecular Formula: C24H21N5O
Molecular Weight: 395.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(Oc2ccc(/C=C/c3cc4ccc(C(=N)N)cc4[nH]3)cc2)cc1
Standard InChI: InChI=1S/C24H21N5O/c25-23(26)16-6-11-21(12-7-16)30-20-9-2-15(3-10-20)1-8-19-13-17-4-5-18(24(27)28)14-22(17)29-19/h1-14,29H,(H3,25,26)(H3,27,28)/b8-1+
Standard InChI Key: YKVHMCUFFLUYBW-UNXLUWIOSA-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: 395.47 | Molecular Weight (Monoisotopic): 395.1746 | AlogP: 4.70 | #Rotatable Bonds: 6 |
| Polar Surface Area: 124.76 | Molecular Species: BASE | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.79 | CX LogP: 3.67 | CX LogD: -1.13 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.24 | Np Likeness Score: -0.10 |
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):