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ID: ALA4204484
Max Phase: Preclinical
Molecular Formula: C19H22FN5O4
Molecular Weight: 403.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NNC(=O)CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1
Standard InChI: InChI=1S/C19H22FN5O4/c20-14-7-12-15(25(11-1-2-11)9-13(18(12)27)19(28)29)8-16(14)24-5-3-23(4-6-24)10-17(26)22-21/h7-9,11H,1-6,10,21H2,(H,22,26)(H,28,29)
Standard InChI Key: YPSMNNWTTSTETQ-UHFFFAOYSA-N
Associated Targets(Human)
UO-31 46270 Activities
A498 42825 Activities
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IGROV-1 47897 Activities
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SK-MEL-5 47095 Activities
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LOX IMVI 44321 Activities
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NCI-H226 44470 Activities
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SF-539 44845 Activities
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SNB-75 44215 Activities
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RPMI-8226 44974 Activities
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HOP-62 47048 Activities
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HOP-92 41141 Activities
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MOLT-4 49676 Activities
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K562 73714 Activities
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HL-60(TB) 4309 Activities
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CCRF-CEM 65223 Activities
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MDA-MB-468 9477 Activities
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T47D 39041 Activities
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MDA-MB-231 73002 Activities
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MCF7 126967 Activities
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PC-3 62116 Activities
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Associated Targets(non-human)
Bacillus subtilis 32866 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 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
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Properties
| Molecular Weight: 403.41 | Molecular Weight (Monoisotopic): 403.1656 | AlogP: 0.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 120.90 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.62 | CX Basic pKa: 4.59 | CX LogP: 0.05 | CX LogD: -1.52 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.37 | Np Likeness Score: -1.33 |
References
| 1. Kassab AE, Gedawy EM.. (2018) Novel ciprofloxacin hybrids using biology oriented drug synthesis (BIODS) approach: Anticancer activity, effects on cell cycle profile, caspase-3 mediated apoptosis, topoisomerase II inhibition, and antibacterial activity., 150 [PMID:29547830] [10.1016/j.ejmech.2018.03.026] |
Source
Source(1):