ID: ALA1909405
Chembl Id: CHEMBL1909405
PubChem CID: 56603987
Max Phase: Preclinical
Molecular Formula: C24H26F4N6O3S
Molecular Weight: 458.46
Molecule Type: Small molecule
Associated Items:
Synonyms: GW618013A | GW618013A|CHEMBL1909405|HMS3303G05|HMS3305E17
Canonical SMILES: CN(C)CCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1.CS(=O)(=O)O
Standard InChI: InChI=1S/C23H22F4N6.CH4O3S/c1-32(2)13-3-11-28-22-29-12-10-18(30-22)20-19-9-6-16(23(25,26)27)14-33(19)31-21(20)15-4-7-17(24)8-5-15;1-5(2,3)4/h4-10,12,14H,3,11,13H2,1-2H3,(H,28,29,30);1H3,(H,2,3,4)
Standard InChI Key: VXXRMUXEIWYVDP-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: 458.46 | Molecular Weight (Monoisotopic): 458.1842 | AlogP: 4.98 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.35 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.40 | CX LogP: 4.90 | CX LogD: 2.91 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.56 |
| 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):
