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ID: ALA4855730
Max Phase: Preclinical
Molecular Formula: C23H21FN4O3S
Molecular Weight: 452.51
Molecule Type: Unknown
Associated Items:
ID: ALA4855730
Max Phase: Preclinical
Molecular Formula: C23H21FN4O3S
Molecular Weight: 452.51
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2F)cc1-c1ccc2c(c1)CCNC2=O
Standard InChI: InChI=1S/C23H21FN4O3S/c24-21-11-16(28-32(30,31)17-3-4-17)2-6-18(21)15-10-20(22(25)27-12-15)13-1-5-19-14(9-13)7-8-26-23(19)29/h1-2,5-6,9-12,17,28H,3-4,7-8H2,(H2,25,27)(H,26,29)
Standard InChI Key: AMSPDCMFNWWGOZ-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: 452.51 | Molecular Weight (Monoisotopic): 452.1318 | AlogP: 3.33 | #Rotatable Bonds: 5 |
Polar Surface Area: 114.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.31 | CX Basic pKa: 5.85 | CX LogP: 2.22 | CX LogD: 2.20 |
Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.55 | Np Likeness Score: -0.71 |
1. (2020) STK4 inhibitors for treatment of hematologic malignancies, |
Source(1):