SB-229482
ID: ALA3988849
Chembl Id: CHEMBL3988849
PubChem CID: 15838857
Max Phase: Preclinical
Molecular Formula: C24H30FN7
Molecular Weight: 435.55
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CN1CCC(n2cnc(-c3ccc(F)cc3)c2-c2ccnc(NC3CCNCC3)n2)CC1
Standard InChI: InChI=1S/C24H30FN7/c1-31-14-9-20(10-15-31)32-16-28-22(17-2-4-18(25)5-3-17)23(32)21-8-13-27-24(30-21)29-19-6-11-26-12-7-19/h2-5,8,13,16,19-20,26H,6-7,9-12,14-15H2,1H3,(H,27,29,30)
Standard InChI Key: NHFMRXINTHITAI-UHFFFAOYSA-N
Alternative Forms
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 |
|---|
Calculated Properties
| Molecular Weight: 435.55 | Molecular Weight (Monoisotopic): 435.2547 | AlogP: 3.58 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.90 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.06 | CX LogP: 2.11 | CX LogD: -2.24 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -1.18 |
References
| 1. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data, [10.6019/CHEMBL3988181] |
Source
Source(1):