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ID: ALA4077877
Max Phase: Preclinical
Molecular Formula: C25H25F3N6O
Molecular Weight: 482.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Cn1nc(C(F)(F)F)c2c(-c3ccccc3)c3ccccc3nc21)NCCN1CCNCC1
Standard InChI: InChI=1S/C25H25F3N6O/c26-25(27,28)23-22-21(17-6-2-1-3-7-17)18-8-4-5-9-19(18)31-24(22)34(32-23)16-20(35)30-12-15-33-13-10-29-11-14-33/h1-9,29H,10-16H2,(H,30,35)
Standard InChI Key: CMJATVOVDFJWNE-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
HepG2 196354 Activities
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A549 127892 Activities
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COLO 205 50209 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Bacillus subtilis 32866 Activities
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Micrococcus luteus 7463 Activities
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Raoultella planticola 618 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Candida albicans 78123 Activities
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Candida parapsilosis 8521 Activities
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[Candida] aaseri 85 Activities
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Nakaseomyces glabratus 9108 Activities
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Pichia kudriavzevii 7448 Activities
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Pichia sporocuriosa 101 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: 482.51 | Molecular Weight (Monoisotopic): 482.2042 | AlogP: 3.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 75.08 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.22 | CX LogP: 3.23 | CX LogD: 1.42 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.44 | Np Likeness Score: -1.50 |
References
| 1. G JD, Poornachandra Y, Ratnakar Reddy K, Naresh Kumar R, Ravikumar N, Krishna Swaroop D, Ranjithreddy P, Shravan Kumar G, Nanubolu JB, Ganesh Kumar C, Narsaiah B.. (2017) Synthesis of novel pyrazolo[3,4-b]quinolinyl acetamide analogs, their evaluation for antimicrobial and anticancer activities, validation by molecular modeling and CoMFA analysis., 130 [PMID:28254697] [10.1016/j.ejmech.2017.02.052] |
Source
Source(1):