| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2236083
Max Phase: Preclinical
Molecular Formula: C18H18N6
Molecular Weight: 318.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(-c2cnc3ccc(N[C@H]4CCCNC4)nn23)cc1
Standard InChI: InChI=1S/C18H18N6/c19-10-13-3-5-14(6-4-13)16-12-21-18-8-7-17(23-24(16)18)22-15-2-1-9-20-11-15/h3-8,12,15,20H,1-2,9,11H2,(H,22,23)/t15-/m0/s1
Standard InChI Key: IFPOOFCCNJJYIN-HNNXBMFYSA-N
Associated Targets(non-human)
Putative uncharacterized protein pk7 469 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: 318.38 | Molecular Weight (Monoisotopic): 318.1593 | AlogP: 2.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 78.04 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.47 | CX LogP: 2.24 | CX LogD: 0.20 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -1.65 |
References
| 1. Madhavan T, Kothandan G, Gadhe CG, Cho SJ. (2012) QSAR analysis on PfPK7 inhibitors using HQSAR, CoMFA, and CoMSIA, 21 (6): [10.1007/s00044-011-9572-x] |
Source
Source(1):