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ID: ALA3927587
Max Phase: Preclinical
Molecular Formula: C20H18ClF4N7
Molecular Weight: 431.40
Molecule Type: Small molecule
Associated Items:
ID: ALA3927587
Max Phase: Preclinical
Molecular Formula: C20H18ClF4N7
Molecular Weight: 431.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cl.Fc1ccc(-c2cnc(C3CCN(c4ncnc5[nH]cnc45)CC3)[nH]2)cc1C(F)(F)F
Standard InChI: InChI=1S/C20H17F4N7.ClH/c21-14-2-1-12(7-13(14)20(22,23)24)15-8-25-17(30-15)11-3-5-31(6-4-11)19-16-18(27-9-26-16)28-10-29-19;/h1-2,7-11H,3-6H2,(H,25,30)(H,26,27,28,29);1H
Standard InChI Key: GQGRGVYXVZQVDO-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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: 431.40 | Molecular Weight (Monoisotopic): 431.1482 | AlogP: 4.28 | #Rotatable Bonds: 3 |
Polar Surface Area: 86.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.94 | CX Basic pKa: 6.68 | CX LogP: 3.27 | CX LogD: 3.10 |
Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.47 | Np Likeness Score: -1.40 |
1. (2012) P70 S6 kinase inhibitors, |
Source(1):