ID: ALA4750155
Chembl Id: CHEMBL4750155
PubChem CID: 162650902
Max Phase: Preclinical
Molecular Formula: C25H24F4N4O5
Molecular Weight: 536.48
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CNC(=O)Nc1ccc2c(c1)[C@]1(CC2)OC(=O)N(CC(=O)N(Cc2ccc(F)cc2)[C@@H](C)C(F)(F)F)C1=O
Standard InChI: InChI=1S/C25H24F4N4O5/c1-14(25(27,28)29)32(12-15-3-6-17(26)7-4-15)20(34)13-33-21(35)24(38-23(33)37)10-9-16-5-8-18(11-19(16)24)31-22(36)30-2/h3-8,11,14H,9-10,12-13H2,1-2H3,(H2,30,31,36)/t14-,24-/m0/s1
Standard InChI Key: MTTJOZOOUCZVHO-BSEYFRJRSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | 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: 536.48 | Molecular Weight (Monoisotopic): 536.1683 | AlogP: 3.68 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.05 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.46 | CX Basic pKa: ┄ | CX LogP: 3.48 | CX LogD: 3.48 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.55 | Np Likeness Score: -1.10 |
| 1. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 2. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 3. EUbOPEN. (2023) Affinity Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5209897] |
| 4. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
| 5. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
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