ID: ALA4576555
Chembl Id: CHEMBL4576555
PubChem CID: 146673143
Max Phase: Preclinical
Molecular Formula: C37H47N5O2
Molecular Weight: 593.82
Molecule Type: Unknown
Associated Items:
Synonyms: T3n
Canonical SMILES: CN1CCN(C(=O)C(C)(C)c2ccc(C(=O)Nc3cn4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)ccc4n3)cc2)CC1
Standard InChI: InChI=1S/C37H47N5O2/c1-35(2,3)29-20-27(21-30(22-29)36(4,5)6)26-12-15-32-38-31(24-42(32)23-26)39-33(43)25-10-13-28(14-11-25)37(7,8)34(44)41-18-16-40(9)17-19-41/h10-15,20-24H,16-19H2,1-9H3,(H,39,43)
Standard InChI Key: BNTGVINQADRYBE-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: 593.82 | Molecular Weight (Monoisotopic): 593.3730 | AlogP: 6.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 69.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: ┄ | CX Basic pKa: 6.82 | CX LogP: 7.41 | CX LogD: 7.31 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.27 | Np Likeness Score: -1.28 |
| 1. SGC Frankfurt. (2021) Data for DCP probe T3-CLK, [10.6019/CHEMBL4507307] |
| 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 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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