ID: ALA1909403
Chembl Id: CHEMBL1909403
PubChem CID: 56604000
Max Phase: Preclinical
Molecular Formula: C25H21F4N5O5
Molecular Weight: 431.39
Molecule Type: Small molecule
Associated Items:
Synonyms: GW569293E | GW569293E|CHEMBL1909403|HMS3303I03|HMS3305L10|AB01093293-01
Canonical SMILES: O=C(O)/C=C/C(=O)O.OCCCNc1nccc(-c2c(-c3ccc(F)cc3)nn3cc(C(F)(F)F)ccc23)n1
Standard InChI: InChI=1S/C21H17F4N5O.C4H4O4/c22-15-5-2-13(3-6-15)19-18(16-8-10-27-20(28-16)26-9-1-11-31)17-7-4-14(21(23,24)25)12-30(17)29-19;5-3(6)1-2-4(7)8/h2-8,10,12,31H,1,9,11H2,(H,26,27,28);1-2H,(H,5,6)(H,7,8)/b;2-1+
Standard InChI Key: NIYPUFWRJTYAKU-WLHGVMLRSA-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: 431.39 | Molecular Weight (Monoisotopic): 431.1369 | AlogP: 4.41 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.00 | CX LogP: 4.19 | CX LogD: 4.19 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -1.34 |
| 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):
