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ID: ALA4248316
Max Phase: Preclinical
Molecular Formula: C21H21N3O4S
Molecular Weight: 411.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1)SCc1cnc(Nc3cc(OC)c(OC)c(OC)c3)nc1-2
Standard InChI: InChI=1S/C21H21N3O4S/c1-25-14-5-6-15-18(9-14)29-11-12-10-22-21(24-19(12)15)23-13-7-16(26-2)20(28-4)17(8-13)27-3/h5-10H,11H2,1-4H3,(H,22,23,24)
Standard InChI Key: NWKGWZQDSLNWBX-UHFFFAOYSA-N
Associated Targets(Human)
MSTO-211H 316 Activities
A-431 6446 Activities
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HeLa 62764 Activities
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HUVEC 11049 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 411.48 | Molecular Weight (Monoisotopic): 411.1253 | AlogP: 4.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 74.73 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.41 | CX Basic pKa: 1.72 | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.80 |
References
| 1. Salerno S, García-Argáez AN, Barresi E, Taliani S, Simorini F, La Motta C, Amendola G, Tomassi S, Cosconati S, Novellino E, Da Settimo F, Marini AM, Via LD.. (2018) New insights in the structure-activity relationships of 2-phenylamino-substituted benzothiopyrano[4,3-d]pyrimidines as kinase inhibitors., 150 [PMID:29547832] [10.1016/j.ejmech.2018.03.013] |
Source
Source(1):