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ID: ALA4867931
Max Phase: Preclinical
Molecular Formula: C24H24N4O4S
Molecular Weight: 464.55
Molecule Type: Unknown
Associated Items:
ID: ALA4867931
Max Phase: Preclinical
Molecular Formula: C24H24N4O4S
Molecular Weight: 464.55
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(NS(=O)(=O)C2CC2)ccc1-c1cnc(N)c(-c2ccc3c(c2)CCNC3=O)c1
Standard InChI: InChI=1S/C24H24N4O4S/c1-32-22-12-17(28-33(30,31)18-4-5-18)3-7-19(22)16-11-21(23(25)27-13-16)14-2-6-20-15(10-14)8-9-26-24(20)29/h2-3,6-7,10-13,18,28H,4-5,8-9H2,1H3,(H2,25,27)(H,26,29)
Standard InChI Key: KWCBWFWVXJHTFX-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: 464.55 | Molecular Weight (Monoisotopic): 464.1518 | AlogP: 3.20 | #Rotatable Bonds: 6 |
Polar Surface Area: 123.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 9.57 | CX Basic pKa: 5.89 | CX LogP: 1.92 | CX LogD: 1.90 |
Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: -0.45 |
1. (2020) STK4 inhibitors for treatment of hematologic malignancies, |
Source(1):