| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3415867
Max Phase: Preclinical
Molecular Formula: C16H10BrFN2
Molecular Weight: 329.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc2c3cc(Br)ccc3nc-2c2cc(F)ccc21
Standard InChI: InChI=1S/C16H10BrFN2/c1-20-8-13-11-6-9(17)2-4-14(11)19-16(13)12-7-10(18)3-5-15(12)20/h2-8H,1H3
Standard InChI Key: ZFSXCKZSWXNOGZ-UHFFFAOYSA-N
Associated Targets(Human)
MRC5 9203 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MOLT-3 638 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 329.17 | Molecular Weight (Monoisotopic): 328.0011 | AlogP: 4.73 | #Rotatable Bonds: 0 |
| Polar Surface Area: 17.82 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.61 | CX LogP: 4.74 | CX LogD: 4.74 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.46 | Np Likeness Score: -1.22 |
References
| 1. Aroonkit P, Thongsornkleeb C, Tummatorn J, Krajangsri S, Mungthin M, Ruchirawat S.. (2015) Synthesis of isocryptolepine analogues and their structure-activity relationship studies as antiplasmodial and antiproliferative agents., 94 [PMID:25747499] [10.1016/j.ejmech.2015.02.047] |
Source
Source(1):