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BTZO-4
ID: ALA4561806
Max Phase: Preclinical
Molecular Formula: C13H10N2OS
Molecular Weight: 242.30
Molecule Type: Unknown
Associated Items:
ID: ALA4561806
Max Phase: Preclinical
Molecular Formula: C13H10N2OS
Molecular Weight: 242.30
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1NC(c2ccccn2)Sc2ccccc21
Standard InChI: InChI=1S/C13H10N2OS/c16-12-9-5-1-2-7-11(9)17-13(15-12)10-6-3-4-8-14-10/h1-8,13H,(H,15,16)
Standard InChI Key: VNQMNFPFGNMBPO-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 |
---|
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 242.30 | Molecular Weight (Monoisotopic): 242.0514 | AlogP: 2.62 | #Rotatable Bonds: 1 |
Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 13.92 | CX Basic pKa: 3.73 | CX LogP: 2.18 | CX LogD: 2.18 |
Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.68 |
1. SGC Frankfurt. (2021) Data for DCP probe BTZO-1, [10.6019/CHEMBL4507329] |
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) Selectivity Literature for EUbOPEN Chemogenomics Library wave 3, [10.6019/CHEMBL5212743] |
Source(3):