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MRL-SYKi-NC
ID: ALA4530401
Max Phase: Preclinical
Molecular Formula: C25H26F3N3O3S
Molecular Weight: 505.56
Molecule Type: Unknown
Associated Items:
ID: ALA4530401
Max Phase: Preclinical
Molecular Formula: C25H26F3N3O3S
Molecular Weight: 505.56
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1ccc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)cc1Nc1cccc(C(F)(F)F)n1
Standard InChI: InChI=1S/C25H26F3N3O3S/c1-14-7-8-15(11-17(14)30-20-6-4-5-19(31-20)25(26,27)28)18-12-29-22(35-18)24(34)10-9-16(21(32)33)23(2,3)13-24/h4-8,11-12,16,34H,9-10,13H2,1-3H3,(H,30,31)(H,32,33)/t16-,24-/m1/s1
Standard InChI Key: HUOXIXBCBFNFKF-VOIUYBSRSA-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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
---|
Molecular Weight: 505.56 | Molecular Weight (Monoisotopic): 505.1647 | AlogP: 6.37 | #Rotatable Bonds: 5 |
Polar Surface Area: 95.34 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
#RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: 4.59 | CX Basic pKa: 2.30 | CX LogP: 6.01 | CX LogD: 3.27 |
Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.46 |
1. SGC Frankfurt. (2021) Data for DCP probe MRL-SYKi, [10.6019/CHEMBL4507285] |
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 Phenotypic Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5209897] |
5. EUbOPEN. (2023) Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210121] |
6. EUbOPEN. (2023) Affinity Biochemical Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5210307] |
7. EUbOPEN. (2023) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(3):