ID: ALA4780673
Chembl Id: CHEMBL4780673
PubChem CID: 154827476
Max Phase: Preclinical
Molecular Formula: C26H28FN7O3S
Molecular Weight: 537.62
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)nc2ccc(-c3cnn(C4CC4)c3)cn2c1=O
Standard InChI: InChI=1S/C26H28FN7O3S/c1-17-25(29-23-7-6-21(13-22(23)27)38(36,37)32-11-9-31(2)10-12-32)30-24-8-3-18(15-33(24)26(17)35)19-14-28-34(16-19)20-4-5-20/h3,6-8,13-16,20,29H,4-5,9-12H2,1-2H3
Standard InChI Key: JYTISQGEFSHUIR-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
| Molecule Type: Unknown | 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: 537.62 | Molecular Weight (Monoisotopic): 537.1958 | AlogP: 3.02 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.84 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 6.00 | CX LogP: 1.96 | CX LogD: 1.94 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.40 | Np Likeness Score: -2.01 |
| 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 2. Lu T, Lu H, Duan Z, Wang J, Han J, Xiao S, Chen H, Jiang H, Chen Y, Yang F, Li Q, Chen D, Lin J, Li B, Jiang H, Chen K, Lu W, Lin H, Luo C.. (2021) Discovery of High-Affinity Inhibitors of the BPTF Bromodomain., 64 (16.0): [PMID:34375106] [10.1021/acs.jmedchem.1c00721] |
| 3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 4. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 5. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 6. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
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