ID: ALA4741904
Chembl Id: CHEMBL4741904
PubChem CID: 162646818
Max Phase: Preclinical
Molecular Formula: C21H16ClFN4O2
Molecular Weight: 410.84
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ncc(-c2cc(Cl)ccc2F)cc1-n1c(=O)n(CC(N)=O)c2ccccc21
Standard InChI: InChI=1S/C21H16ClFN4O2/c1-12-19(8-13(10-25-12)15-9-14(22)6-7-16(15)23)27-18-5-3-2-4-17(18)26(21(27)29)11-20(24)28/h2-10H,11H2,1H3,(H2,24,28)
Standard InChI Key: XNDYHEXTXJNCNG-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 |
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| Molecular Weight: 410.84 | Molecular Weight (Monoisotopic): 410.0946 | AlogP: 3.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.91 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.39 | CX LogP: 2.87 | CX LogD: 2.87 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.56 | Np Likeness Score: -1.54 |
| 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) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
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