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ID: ALA4103440
Max Phase: Preclinical
Molecular Formula: C23H15ClN4O2S
Molecular Weight: 446.92
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2nnc(-n3c(-c4ccccc4)nc4cc(Cl)ccc4c3=O)s2)cc1
Standard InChI: InChI=1S/C23H15ClN4O2S/c1-30-17-10-7-15(8-11-17)21-26-27-23(31-21)28-20(14-5-3-2-4-6-14)25-19-13-16(24)9-12-18(19)22(28)29/h2-13H,1H3
Standard InChI Key: IEKNZXAZPJJHMT-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H1975 4994 Activities
A549 127892 Activities
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Epidermal growth factor receptor erbB1 33727 Activities
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HT-29 80576 Activities
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Vascular endothelial growth factor receptor 1 6262 Activities
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Vascular endothelial growth factor receptor 2 20924 Activities
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Tyrosine-protein kinase ABL 18331 Activities
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AMP-activated protein kinase, alpha-1 subunit 2493 Activities
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Serine/threonine-protein kinase Aurora-A 10240 Activities
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Tyrosine-protein kinase BLK 2498 Activities
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Cyclin-dependent kinase 1/cyclin B1 1887 Activities
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Stem cell growth factor receptor 10667 Activities
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Focal adhesion kinase 1 4730 Activities
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Fibroblast growth factor receptor 1 9149 Activities
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Tyrosine-protein kinase receptor FLT3 13481 Activities
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Insulin-like growth factor I receptor 8605 Activities
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Insulin receptor 5558 Activities
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Tyrosine-protein kinase JAK2 12915 Activities
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LKB1-STRAD-MO25 complex 2 Activities
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Dual specificity mitogen-activated protein kinase kinase 1 4127 Activities
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Hepatocyte growth factor receptor 10718 Activities
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Tyrosine-protein kinase SYK 7372 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: 446.92 | Molecular Weight (Monoisotopic): 446.0604 | AlogP: 5.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.90 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: -1.30 |
References
| 1. Patel HM, Pawara R, Ansari A, Noolvi M, Surana S.. (2017) Design and synthesis of quinazolinones as EGFR inhibitors to overcome EGFR resistance obstacle., 25 (10): [PMID:28366268] [10.1016/j.bmc.2017.03.039] |
Source
Source(1):