ID: ALA3237084
Chembl Id: CHEMBL3237084
PubChem CID: 709073
Max Phase: Preclinical
Molecular Formula: C16H14FN3O2S
Molecular Weight: 331.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1sc2ncnc(Nc3ccc(F)cc3)c2c1C
Standard InChI: InChI=1S/C16H14FN3O2S/c1-3-22-16(21)13-9(2)12-14(18-8-19-15(12)23-13)20-11-6-4-10(17)5-7-11/h4-8H,3H2,1-2H3,(H,18,19,20)
Standard InChI Key: DGZVFKBKGVKNKD-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: 331.37 | Molecular Weight (Monoisotopic): 331.0791 | AlogP: 4.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 64.11 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.04 | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.73 | Np Likeness Score: -2.21 |
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| 2. Gryshchenko AA, Bdzhola VG, Balanda AO, Briukhovetska NV, Kotey IM, Golub AG, Ruban TP, Lukash LL, Yarmoluk SM.. (2015) Design, synthesis and biological evaluation of N-phenylthieno[2,3-d]pyrimidin-4-amines as inhibitors of FGFR1., 23 (9): [PMID:25817240] [10.1016/j.bmc.2014.12.044] |
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