ID: ALA4758581
Chembl Id: CHEMBL4758581
PubChem CID: 162657272
Max Phase: Preclinical
Molecular Formula: C26H29FN8O3S
Molecular Weight: 552.64
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1c(Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2F)nc2ccc(Nc3cnn(C4CC4)c3)cn2c1=O
Standard InChI: InChI=1S/C26H29FN8O3S/c1-17-25(30-23-7-6-21(13-22(23)27)39(37,38)33-11-9-32(2)10-12-33)31-24-8-3-18(15-34(24)26(17)36)29-19-14-28-35(16-19)20-4-5-20/h3,6-8,13-16,20,29-30H,4-5,9-12H2,1-2H3
Standard InChI Key: BFSKPRUNBBMNCF-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: 552.64 | Molecular Weight (Monoisotopic): 552.2067 | AlogP: 3.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 116.87 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.56 | CX Basic pKa: 6.00 | CX LogP: 1.48 | CX LogD: 1.46 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.36 | Np Likeness Score: -2.03 |
| 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 On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
| 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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