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ID: ALA4208815
Max Phase: Preclinical
Molecular Formula: C26H25ClFN5O4
Molecular Weight: 525.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CN1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CC2)CC1)N/N=C/c1ccc(Cl)cc1
Standard InChI: InChI=1S/C26H25ClFN5O4/c27-17-3-1-16(2-4-17)13-29-30-24(34)15-31-7-9-32(10-8-31)23-12-22-19(11-21(23)28)25(35)20(26(36)37)14-33(22)18-5-6-18/h1-4,11-14,18H,5-10,15H2,(H,30,34)(H,36,37)/b29-13+
Standard InChI Key: RCPYIBLQIOCYAG-VFLNYLIXSA-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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SNB-75 44215 Activities
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NCI-H226 44470 Activities
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SF-539 44845 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: 525.97 | Molecular Weight (Monoisotopic): 525.1579 | AlogP: 3.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 107.24 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.61 | CX Basic pKa: 4.50 | CX LogP: 3.12 | CX LogD: 1.52 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -1.60 |
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):