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ID: ALA4170467
Max Phase: Preclinical
Molecular Formula: C22H19FN4O3S2
Molecular Weight: 470.55
Molecule Type: Small molecule
Associated Items:
ID: ALA4170467
Max Phase: Preclinical
Molecular Formula: C22H19FN4O3S2
Molecular Weight: 470.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CSc1nnc(COc2ccc3c(c2)CCCC3)o1)Nc1nc2ccc(F)cc2s1
Standard InChI: InChI=1S/C22H19FN4O3S2/c23-15-6-8-17-18(10-15)32-21(24-17)25-19(28)12-31-22-27-26-20(30-22)11-29-16-7-5-13-3-1-2-4-14(13)9-16/h5-10H,1-4,11-12H2,(H,24,25,28)
Standard InChI Key: IFXVDQQKCLQCNB-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: 470.55 | Molecular Weight (Monoisotopic): 470.0883 | AlogP: 5.01 | #Rotatable Bonds: 7 |
Polar Surface Area: 90.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 7.82 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.80 |
Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.38 | Np Likeness Score: -2.70 |
1. Altıntop MD, Sever B, Akalın Çiftçi G, Turan-Zitouni G, Kaplancıklı ZA, Özdemir A.. (2018) Design, synthesis, in vitro and in silico evaluation of a new series of oxadiazole-based anticancer agents as potential Akt and FAK inhibitors., 155 [PMID:29966916] [10.1016/j.ejmech.2018.06.049] |
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