ID: ALA4544690
Chembl Id: CHEMBL4544690
PubChem CID: 57861719
Max Phase: Preclinical
Molecular Formula: C27H17F4N5O
Molecular Weight: 503.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Nc1ccc(-n2nc(-c3cccnc3)cc2C(F)(F)F)cn1)c1ccc(-c2ccccc2)c(F)c1
Standard InChI: InChI=1S/C27H17F4N5O/c28-22-13-18(8-10-21(22)17-5-2-1-3-6-17)26(37)34-25-11-9-20(16-33-25)36-24(27(29,30)31)14-23(35-36)19-7-4-12-32-15-19/h1-16H,(H,33,34,37)
Standard InChI Key: QPQWTXYSJPGPST-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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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 503.46 | Molecular Weight (Monoisotopic): 503.1369 | AlogP: 6.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.19 | CX LogP: 5.93 | CX LogD: 5.93 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -1.80 |
| 1. SGC Frankfurt. (2021) Data for DCP probe BI-1935, [10.6019/CHEMBL4507283] |
| 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] |
| 6. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
| 7. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(3):
