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ID: ALA2287018
Max Phase: Preclinical
Molecular Formula: C17H12ClF4N3O3
Molecular Weight: 417.75
Molecule Type: Small molecule
Associated Items:
ID: ALA2287018
Max Phase: Preclinical
Molecular Formula: C17H12ClF4N3O3
Molecular Weight: 417.75
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)[C@H](C)n1nnc2ccc(Oc3c(F)cc(C(F)(F)F)cc3Cl)cc21
Standard InChI: InChI=1S/C17H12ClF4N3O3/c1-8(16(26)27-2)25-14-7-10(3-4-13(14)23-24-25)28-15-11(18)5-9(6-12(15)19)17(20,21)22/h3-8H,1-2H3/t8-/m0/s1
Standard InChI Key: BPJLCCHDWWLUIH-QMMMGPOBSA-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: 417.75 | Molecular Weight (Monoisotopic): 417.0503 | AlogP: 4.77 | #Rotatable Bonds: 4 |
Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 0.59 | CX LogP: 4.74 | CX LogD: 4.74 |
Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.45 | Np Likeness Score: -1.49 |
1. Lamberth C. (2010) Amino acid chemistry in crop protection, 66 (36): [10.1016/j.tet.2010.06.008] |
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