| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4071146
Max Phase: Preclinical
Molecular Formula: C25H41BrN4
Molecular Weight: 477.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCCNc1cc(C)nc2c(Br)cnn12
Standard InChI: InChI=1S/C25H41BrN4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-27-24-20-22(2)29-25-23(26)21-28-30(24)25/h10-11,20-21,27H,3-9,12-19H2,1-2H3/b11-10-
Standard InChI Key: PZJJWOWNIQQSLD-KHPPLWFESA-N
Associated Targets(non-human)
Trichophyton mentagrophytes 4846 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: 477.54 | Molecular Weight (Monoisotopic): 476.2515 | AlogP: 8.25 | #Rotatable Bonds: 17 |
| Polar Surface Area: 42.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.69 | CX LogP: 8.30 | CX LogD: 8.30 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.18 | Np Likeness Score: -0.60 |
References
| 1. Cherukupalli S, Karpoormath R, Chandrasekaran B, Hampannavar GA, Thapliyal N, Palakollu VN.. (2017) An insight on synthetic and medicinal aspects of pyrazolo[1,5-a]pyrimidine scaffold., 126 [PMID:27894044] [10.1016/j.ejmech.2016.11.019] |
Source
Source(1):