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ID: ALA4860979
Max Phase: Preclinical
Molecular Formula: C24H23FN4O3S
Molecular Weight: 466.54
Molecule Type: Unknown
Associated Items:
ID: ALA4860979
Max Phase: Preclinical
Molecular Formula: C24H23FN4O3S
Molecular Weight: 466.54
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)c(F)c1
Standard InChI: InChI=1S/C24H23FN4O3S/c1-29(17-3-4-17)33(31,32)18-5-7-19(22(25)12-18)16-11-21(23(26)28-13-16)14-2-6-20-15(10-14)8-9-27-24(20)30/h2,5-7,10-13,17H,3-4,8-9H2,1H3,(H2,26,28)(H,27,30)
Standard InChI Key: ZIWIEQPIZZSHBG-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: 466.54 | Molecular Weight (Monoisotopic): 466.1475 | AlogP: 3.21 | #Rotatable Bonds: 5 |
Polar Surface Area: 105.39 | 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: 2.59 | CX LogD: 2.58 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.60 | Np Likeness Score: -0.90 |
1. (2020) STK4 inhibitors for treatment of hematologic malignancies, |
Source(1):