ID: ALA1909406
Chembl Id: CHEMBL1909406
PubChem CID: 57403320
Max Phase: Preclinical
Molecular Formula: C16H13ClFN3S
Molecular Weight: 297.36
Molecule Type: Small molecule
Associated Items:
Synonyms: SKF-86002-A2 | SKF-86002A2 | SKF-86002-A2|CHEMBL1909406|SKF-86002A2
Canonical SMILES: Cl.Fc1ccc(-c2nc3n(c2-c2ccncc2)CCS3)cc1
Standard InChI: InChI=1S/C16H12FN3S.ClH/c17-13-3-1-11(2-4-13)14-15(12-5-7-18-8-6-12)20-9-10-21-16(20)19-14;/h1-8H,9-10H2;1H
Standard InChI Key: DXABEOGYKCNCRM-UHFFFAOYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 297.36 | Molecular Weight (Monoisotopic): 297.0736 | AlogP: 3.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.82 | CX LogP: 3.49 | CX LogD: 3.48 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.72 | Np Likeness Score: -1.52 |
| 1. Compounds: GSK PKIS; Assays: Nanosyn kinase panel, [10.6019/CHEMBL1961873] |
| 2. Compounds: GSK PKIS; Assays: UNC Frye lab, [10.6019/CHEMBL2007661] |
| 3. Data associated with the publication PLoS ONE, 8(3), e57888, (2013) PMID: 23505445. Compounds: GSK PKIS; Assays: NIH NCATS, |
Source(1):
