ID: ALA4750687
Chembl Id: CHEMBL4750687
PubChem CID: 162650843
Max Phase: Preclinical
Molecular Formula: C20H15ClFN5O2
Molecular Weight: 411.82
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ncc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2cnccc21
Standard InChI: InChI=1S/C20H15ClFN5O2/c1-11-17(6-12(8-25-11)14-7-13(21)2-3-15(14)22)27-16-4-5-24-9-18(16)26(20(27)29)10-19(23)28/h2-9H,10H2,1H3,(H2,23,28)
Standard InChI Key: HSCQDYRIKMDIJX-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: 411.82 | Molecular Weight (Monoisotopic): 411.0898 | AlogP: 2.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.43 | CX LogP: 1.65 | CX LogD: 1.65 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.53 |
| 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 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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