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ID: ALA4868141
Max Phase: Preclinical
Molecular Formula: C29H32N4O4S
Molecular Weight: 532.67
Molecule Type: Unknown
Associated Items:
ID: ALA4868141
Max Phase: Preclinical
Molecular Formula: C29H32N4O4S
Molecular Weight: 532.67
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Nc1ncc(-c2ccc(NS(=O)(=O)C3CC3)cc2OC2CCCCC2)cc1-c1ccc2c(c1)CCNC2=O
Standard InChI: InChI=1S/C29H32N4O4S/c30-28-26(18-6-10-25-19(14-18)12-13-31-29(25)34)15-20(17-32-28)24-11-7-21(33-38(35,36)23-8-9-23)16-27(24)37-22-4-2-1-3-5-22/h6-7,10-11,14-17,22-23,33H,1-5,8-9,12-13H2,(H2,30,32)(H,31,34)
Standard InChI Key: GHOLCLHYHLXPQL-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: 532.67 | Molecular Weight (Monoisotopic): 532.2144 | AlogP: 4.90 | #Rotatable Bonds: 7 |
Polar Surface Area: 123.41 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 9.56 | CX Basic pKa: 5.88 | CX LogP: 3.71 | CX LogD: 3.70 |
Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.40 | Np Likeness Score: -0.32 |
1. (2020) STK4 inhibitors for treatment of hematologic malignancies, |
Source(1):