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ID: ALA320561
Max Phase: Preclinical
Molecular Formula: C18H18FN5O4S
Molecular Weight: 419.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN[C@H]1CN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2nccs2)C[C@@H]1OC
Standard InChI: InChI=1S/C18H18FN5O4S/c1-20-12-7-23(8-13(12)28-2)16-11(19)5-9-14(25)10(17(26)27)6-24(15(9)22-16)18-21-3-4-29-18/h3-6,12-13,20H,7-8H2,1-2H3,(H,26,27)/t12-,13-/m0/s1
Standard InChI Key: NIWPWMAPXHLAKL-STQMWFEESA-N
Associated Targets(Human)
A-427 (643 Activities)
AZ-521 cell line (16 Activities)
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MKN-45 (2102 Activities)
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HMV-2 cell line (109 Activities)
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C-33-A (287 Activities)
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WiDr (1835 Activities)
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KB (17409 Activities)
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Associated Targets(non-human)
P388 (20296 Activities)
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Staphylococcus aureus (210822 Activities)
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Escherichia coli (133304 Activities)
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Mus musculus (284745 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: 419.44 | Molecular Weight (Monoisotopic): 419.1064 | AlogP: 1.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 109.58 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.91 | CX Basic pKa: 8.74 | CX LogP: -0.28 | CX LogD: -0.29 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -0.75 |
References
| 1. Tsuzuki Y, Tomita K, Sato Y, Kashimoto S, Chiba K.. (2004) Synthesis and structure-activity relationships of 3-substituted 1,4-dihydro-4-oxo-1-(2-thiazolyl)-1,8-naphthyridines as novel antitumor agents., 14 (12): [PMID:15149673] [10.1016/j.bmcl.2004.04.011] |
Source
Source(1):