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ID: ALA4859660
Max Phase: Preclinical
Molecular Formula: C20H15FN4O3
Molecular Weight: 378.36
Molecule Type: Unknown
Associated Items:
ID: ALA4859660
Max Phase: Preclinical
Molecular Formula: C20H15FN4O3
Molecular Weight: 378.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncc(-c2cccc([N+](=O)[O-])c2F)cc1-c1ccc2c(c1)CCNC2=O
Standard InChI: InChI=1S/C20H15FN4O3/c21-18-14(2-1-3-17(18)25(27)28)13-9-16(19(22)24-10-13)11-4-5-15-12(8-11)6-7-23-20(15)26/h1-5,8-10H,6-7H2,(H2,22,24)(H,23,26)
Standard InChI Key: PPTKYVUATYZVPM-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: 378.36 | Molecular Weight (Monoisotopic): 378.1128 | AlogP: 3.33 | #Rotatable Bonds: 3 |
Polar Surface Area: 111.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 5.80 | CX LogP: 3.01 | CX LogD: 3.00 |
Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.54 | Np Likeness Score: -0.40 |
1. (2020) STK4 inhibitors for treatment of hematologic malignancies, |
Source(1):