ID: ALA4552554
Chembl Id: CHEMBL4552554
PubChem CID: 59842446
Max Phase: Preclinical
Molecular Formula: C18H15BrFNO4
Molecular Weight: 408.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(c1ccc(F)cc1)N1CC(COc2ccc(Br)cc2)(C(=O)O)C1
Standard InChI: InChI=1S/C18H15BrFNO4/c19-13-3-7-15(8-4-13)25-11-18(17(23)24)9-21(10-18)16(22)12-1-5-14(20)6-2-12/h1-8H,9-11H2,(H,23,24)
Standard InChI Key: KBYIQQODUSXDFL-UHFFFAOYSA-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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| Molecular Weight: 408.22 | Molecular Weight (Monoisotopic): 407.0168 | AlogP: 3.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.31 | CX Basic pKa: ┄ | CX LogP: 3.29 | CX LogD: -0.14 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -0.82 |
| 1. SGC Frankfurt. (2021) Data for DCP probe PF-04418948, [10.6019/CHEMBL4507298] |
| 2. (2021) EUbOPEN Chemogenomics Library wave 1, [10.6019/CHEMBL4689842] |
| 3. EUbOPEN. (2022) EUbOPEN Chemogenomics Library wave 2 - DSF, [10.6019/CHEMBL5060014] |
| 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] |
Source(3):
