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ID: ALA4647088
Max Phase: Preclinical
Molecular Formula: C13H17F2N5
Molecular Weight: 281.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N=C(NC(=N)NC1CCCC1)Nc1ccc(F)c(F)c1
Standard InChI: InChI=1S/C13H17F2N5/c14-10-6-5-9(7-11(10)15)19-13(17)20-12(16)18-8-3-1-2-4-8/h5-8H,1-4H2,(H5,16,17,18,19,20)
Standard InChI Key: SHFLQIOMLXIULE-UHFFFAOYSA-N
Associated Targets(Human)
UMUC3 278 Activities
T-24 2342 Activities
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A2780 11979 Activities
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A549 127892 Activities
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HCT-116 91556 Activities
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Molecule Features
| 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 |
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: 281.31 | Molecular Weight (Monoisotopic): 281.1452 | AlogP: 2.37 | #Rotatable Bonds: 2 |
| Polar Surface Area: 83.79 | Molecular Species: BASE | HBA: 2 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.22 | CX LogP: 2.64 | CX LogD: -0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.43 | Np Likeness Score: -1.18 |
References
| 1. Xiao D, Lu Z, Wang Z, Zhou S, Cao M, Deng J, Hu X, Peng M, He C, Wu J, Xu S, Zhang H, Xu C, Wang W, Guan A, Yang X.. (2020) Synthesis, biological evaluation and anti-proliferative mechanism of fluorine-containing proguanil derivatives., 28 (2): [PMID:31864776] [10.1016/j.bmc.2019.115258] |
Source
Source(1):