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ID: ALA4061054
Max Phase: Preclinical
Molecular Formula: C16H14N2O5S
Molecular Weight: 346.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(-c2nc3ccccc3c(=O)[nH]2)ccc1OS(C)(=O)=O
Standard InChI: InChI=1S/C16H14N2O5S/c1-22-14-9-10(7-8-13(14)23-24(2,20)21)15-17-12-6-4-3-5-11(12)16(19)18-15/h3-9H,1-2H3,(H,17,18,19)
Standard InChI Key: NPVBHWSQIGVFRG-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 1A1 1169 Activities
Cytochrome P450 1B1 1148 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cyclin-dependent kinase 4/cyclin D1 2340 Activities
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CDK2/Cyclin A2 2260 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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CDK9/cyclin T1 2643 Activities
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CDK6/cyclin D1 322 Activities
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A549 127892 Activities
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Calu-1 518 Activities
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MDA-MB-468 9477 Activities
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T47D 39041 Activities
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Associated Targets(non-human)
Tubulin 1327 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: 346.36 | Molecular Weight (Monoisotopic): 346.0623 | AlogP: 1.94 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.35 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.96 | CX Basic pKa: 3.87 | CX LogP: 1.57 | CX LogD: 1.48 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.73 | Np Likeness Score: -0.76 |
References
| 1. Mohd Siddique MU, McCann GJ, Sonawane VR, Horley N, Gatchie L, Joshi P, Bharate SB, Jayaprakash V, Sinha BN, Chaudhuri B.. (2017) Quinazoline derivatives as selective CYP1B1 inhibitors., 130 [PMID:28259840] [10.1016/j.ejmech.2017.02.032] |
| 2. Sonawane V, Mohd Siddique MU, Jadav SS, Sinha BN, Jayaprakash V, Chaudhuri B.. (2019) Cink4T, a quinazolinone-based dual inhibitor of Cdk4 and tubulin polymerization, identified via ligand-based virtual screening, for efficient anticancer therapy., 165 [PMID:30665142] [10.1016/j.ejmech.2019.01.011] |
Source
Source(1):