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ID: ALA4633848
Max Phase: Preclinical
Molecular Formula: C21H22FN5O4S
Molecular Weight: 459.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C/C(=N/O)c4cccs4)CC3)nc21
Standard InChI: InChI=1S/C21H22FN5O4S/c1-2-26-11-14(21(29)30)18(28)13-10-15(22)20(23-19(13)26)27-7-5-25(6-8-27)12-16(24-31)17-4-3-9-32-17/h3-4,9-11,31H,2,5-8,12H2,1H3,(H,29,30)/b24-16-
Standard InChI Key: IZMGBWMKPUWNIW-JLPGSUDCSA-N
Associated Targets(Human)
MCF7 126967 Activities
SK-MEL3 228 Activities
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A-431 6446 Activities
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EJ 302 Activities
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SW480 6023 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: 459.50 | Molecular Weight (Monoisotopic): 459.1377 | AlogP: 2.32 | #Rotatable Bonds: 6 |
| Polar Surface Area: 111.26 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.42 | CX Basic pKa: 4.64 | CX LogP: 2.59 | CX LogD: 0.64 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -1.53 |
References
| 1. Gao F, Zhang X, Wang T, Xiao J.. (2019) Quinolone hybrids and their anti-cancer activities: An overview., 165 [PMID:30660827] [10.1016/j.ejmech.2019.01.017] |
Source
Source(1):