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ID: ALA4855542
Max Phase: Preclinical
Molecular Formula: C21H16N4OS
Molecular Weight: 372.45
Molecule Type: Unknown
Associated Items:
ID: ALA4855542
Max Phase: Preclinical
Molecular Formula: C21H16N4OS
Molecular Weight: 372.45
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncc(-c2cccc3ncsc23)cc1-c1ccc2c(c1)CCNC2=O
Standard InChI: InChI=1S/C21H16N4OS/c22-20-17(12-4-5-16-13(8-12)6-7-23-21(16)26)9-14(10-24-20)15-2-1-3-18-19(15)27-11-25-18/h1-5,8-11H,6-7H2,(H2,22,24)(H,23,26)
Standard InChI Key: LJLQGJWSWHGPJM-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: 372.45 | Molecular Weight (Monoisotopic): 372.1045 | AlogP: 3.89 | #Rotatable Bonds: 2 |
Polar Surface Area: 80.90 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 5.89 | CX LogP: 3.07 | CX LogD: 3.06 |
Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.56 | Np Likeness Score: -0.18 |
1. (2020) STK4 inhibitors for treatment of hematologic malignancies, |
Source(1):