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ID: ALA5306285
Max Phase: Preclinical
Molecular Formula: C24H22N8O2S
Molecular Weight: 486.56
Associated Items:
ID: ALA5306285
Max Phase: Preclinical
Molecular Formula: C24H22N8O2S
Molecular Weight: 486.56
Associated Items:
Canonical SMILES: C[C@H](NC(=O)c1cn(C2(C#N)CC2)cn1)C(=O)Nc1nc(-c2cccc(-c3ccn(C)n3)c2)cs1
Standard InChI: InChI=1S/C24H22N8O2S/c1-15(27-22(34)19-11-32(14-26-19)24(13-25)7-8-24)21(33)29-23-28-20(12-35-23)17-5-3-4-16(10-17)18-6-9-31(2)30-18/h3-6,9-12,14-15H,7-8H2,1-2H3,(H,27,34)(H,28,29,33)/t15-/m0/s1
Standard InChI Key: DMEDHHKXKVEBDF-HNNXBMFYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 486.56 | Molecular Weight (Monoisotopic): 486.1586 | AlogP: 3.18 | #Rotatable Bonds: 7 |
Polar Surface Area: 130.52 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.76 | CX Basic pKa: 3.42 | CX LogP: 3.09 | CX LogD: 2.94 |
Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.41 | Np Likeness Score: -1.81 |
1. SGC Frankfurt. (2022) Data for DCP probe FHT-2344, [10.6019/CHEMBL5303766] |
Source(1):