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ID: ALA3979361
Max Phase: Preclinical
Molecular Formula: C24H22F2N4O5S2
Molecular Weight: 548.59
Molecule Type: Small molecule
Associated Items:
ID: ALA3979361
Max Phase: Preclinical
Molecular Formula: C24H22F2N4O5S2
Molecular Weight: 548.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(NS(C)(=O)=O)cc4)cc23)c1F
Standard InChI: InChI=1S/C24H22F2N4O5S2/c1-3-10-37(34,35)30-20-9-8-19(25)21(22(20)26)23(31)18-13-28-24-17(18)11-15(12-27-24)14-4-6-16(7-5-14)29-36(2,32)33/h4-9,11-13,29-30H,3,10H2,1-2H3,(H,27,28)
Standard InChI Key: NEZSZZWQZCSHAP-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: 548.59 | Molecular Weight (Monoisotopic): 548.1000 | AlogP: 4.26 | #Rotatable Bonds: 9 |
Polar Surface Area: 138.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
#RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 8.82 | CX Basic pKa: 2.33 | CX LogP: 2.39 | CX LogD: 2.38 |
Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -1.33 |
1. (2012) Compounds and methods for kinase modulation, and indications thereof, |
Source(1):